Index: tests/regression/Selection/Molecules/1/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/1/post/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-all-molecules test
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-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/1/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/1/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for select-all-molecules test
Index: tests/regression/Selection/Molecules/1/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/1/pre/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-all-molecules test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-O	0	0	9.07571
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-O	0	0	14.79
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-O	0	0	17.6471
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-O	0	2.85714	0.504284
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-O	0	2.85714	3.36143
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-O	0	2.85714	6.21857
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-O	0	2.85714	9.07571
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-O	0	2.85714	11.9329
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-O	0	2.85714	14.79
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-O	0	2.85714	17.6471
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-O	0	5.71429	0.504284
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-O	0	5.71429	3.36143
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-O	0	5.71429	6.21857
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-O	0	5.71429	9.07571
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-O	0	5.71429	11.9329
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-O	0	5.71429	14.79
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-O	0	5.71429	17.6471
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-O	0	8.57143	0.504284
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-O	0	8.57143	3.36143
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-O	0	8.57143	6.21857
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-O	0	8.57143	9.07571
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-O	0	8.57143	11.9329
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-O	0	8.57143	14.79
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-O	0	8.57143	17.6471
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-O	0	11.4286	0.504284
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-O	0	11.4286	3.36143
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-O	0	11.4286	6.21857
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-O	0	11.4286	9.07571
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-O	0	11.4286	11.9329
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-O	0	11.4286	14.79
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-O	0	11.4286	17.6471
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-O	0	14.2857	0.504284
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-O	0	14.2857	3.36143
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-O	0	14.2857	6.21857
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-O	0	14.2857	9.07571
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-O	0	14.2857	11.9329
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-O	0	14.2857	14.79
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-O	0	14.2857	17.6471
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-O	0	17.1429	0.504284
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-O	0	17.1429	3.36143
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-O	0	17.1429	6.21857
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	5.71429
-O	0	17.1429	9.07571
-H	0.758602	17.1429	9.58
-H	0.758602	17.1429	8.57143
-O	0	17.1429	11.9329
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	11.4286
-O	0	17.1429	14.79
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	14.2857
-O	0	17.1429	17.6471
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	17.1429
-O	2.85714	0	0.504284
-H	3.61574	0	1.00857
-H	3.61574	0	0
-O	2.85714	0	3.36143
-H	3.61574	0	3.86571
-H	3.61574	0	2.85714
-O	2.85714	0	6.21857
-H	3.61574	0	6.72285
-H	3.61574	0	5.71429
-O	2.85714	0	9.07571
-H	3.61574	0	9.58
-H	3.61574	0	8.57143
-O	2.85714	0	11.9329
-H	3.61574	0	12.4371
-H	3.61574	0	11.4286
-O	2.85714	0	14.79
-H	3.61574	0	15.2943
-H	3.61574	0	14.2857
-O	2.85714	0	17.6471
-H	3.61574	0	18.1514
-H	3.61574	0	17.1429
-O	2.85714	2.85714	0.504284
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	0
-O	2.85714	2.85714	3.36143
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	2.85714
-O	2.85714	2.85714	6.21857
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	5.71429
-O	2.85714	2.85714	9.07571
-H	3.61574	2.85714	9.58
-H	3.61574	2.85714	8.57143
-O	2.85714	2.85714	11.9329
-H	3.61574	2.85714	12.4371
-H	3.61574	2.85714	11.4286
-O	2.85714	2.85714	14.79
-H	3.61574	2.85714	15.2943
-H	3.61574	2.85714	14.2857
-O	2.85714	2.85714	17.6471
-H	3.61574	2.85714	18.1514
-H	3.61574	2.85714	17.1429
-O	2.85714	5.71429	0.504284
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	0
-O	2.85714	5.71429	3.36143
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	2.85714
-O	2.85714	5.71429	6.21857
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	5.71429
-O	2.85714	5.71429	9.07571
-H	3.61574	5.71429	9.58
-H	3.61574	5.71429	8.57143
-O	2.85714	5.71429	11.9329
-H	3.61574	5.71429	12.4371
-H	3.61574	5.71429	11.4286
-O	2.85714	5.71429	14.79
-H	3.61574	5.71429	15.2943
-H	3.61574	5.71429	14.2857
-O	2.85714	5.71429	17.6471
-H	3.61574	5.71429	18.1514
-H	3.61574	5.71429	17.1429
-O	2.85714	8.57143	0.504284
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	0
-O	2.85714	8.57143	3.36143
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	2.85714
-O	2.85714	8.57143	6.21857
-H	3.61574	8.57143	6.72285
-H	3.61574	8.57143	5.71429
-O	2.85714	8.57143	9.07571
-H	3.61574	8.57143	9.58
-H	3.61574	8.57143	8.57143
-O	2.85714	8.57143	11.9329
-H	3.61574	8.57143	12.4371
-H	3.61574	8.57143	11.4286
-O	2.85714	8.57143	14.79
-H	3.61574	8.57143	15.2943
-H	3.61574	8.57143	14.2857
-O	2.85714	8.57143	17.6471
-H	3.61574	8.57143	18.1514
-H	3.61574	8.57143	17.1429
-O	2.85714	11.4286	0.504284
-H	3.61574	11.4286	1.00857
-H	3.61574	11.4286	0
-O	2.85714	11.4286	3.36143
-H	3.61574	11.4286	3.86571
-H	3.61574	11.4286	2.85714
-O	2.85714	11.4286	6.21857
-H	3.61574	11.4286	6.72285
-H	3.61574	11.4286	5.71429
-O	2.85714	11.4286	9.07571
-H	3.61574	11.4286	9.58
-H	3.61574	11.4286	8.57143
-O	2.85714	11.4286	11.9329
-H	3.61574	11.4286	12.4371
-H	3.61574	11.4286	11.4286
-O	2.85714	11.4286	14.79
-H	3.61574	11.4286	15.2943
-H	3.61574	11.4286	14.2857
-O	2.85714	11.4286	17.6471
-H	3.61574	11.4286	18.1514
-H	3.61574	11.4286	17.1429
-O	2.85714	14.2857	0.504284
-H	3.61574	14.2857	1.00857
-H	3.61574	14.2857	0
-O	2.85714	14.2857	3.36143
-H	3.61574	14.2857	3.86571
-H	3.61574	14.2857	2.85714
-O	2.85714	14.2857	6.21857
-H	3.61574	14.2857	6.72285
-H	3.61574	14.2857	5.71429
-O	2.85714	14.2857	9.07571
-H	3.61574	14.2857	9.58
-H	3.61574	14.2857	8.57143
-O	2.85714	14.2857	11.9329
-H	3.61574	14.2857	12.4371
-H	3.61574	14.2857	11.4286
-O	2.85714	14.2857	14.79
-H	3.61574	14.2857	15.2943
-H	3.61574	14.2857	14.2857
-O	2.85714	14.2857	17.6471
-H	3.61574	14.2857	18.1514
-H	3.61574	14.2857	17.1429
-O	2.85714	17.1429	0.504284
-H	3.61574	17.1429	1.00857
-H	3.61574	17.1429	0
-O	2.85714	17.1429	3.36143
-H	3.61574	17.1429	3.86571
-H	3.61574	17.1429	2.85714
-O	2.85714	17.1429	6.21857
-H	3.61574	17.1429	6.72285
-H	3.61574	17.1429	5.71429
-O	2.85714	17.1429	9.07571
-H	3.61574	17.1429	9.58
-H	3.61574	17.1429	8.57143
-O	2.85714	17.1429	11.9329
-H	3.61574	17.1429	12.4371
-H	3.61574	17.1429	11.4286
-O	2.85714	17.1429	14.79
-H	3.61574	17.1429	15.2943
-H	3.61574	17.1429	14.2857
-O	2.85714	17.1429	17.6471
-H	3.61574	17.1429	18.1514
-H	3.61574	17.1429	17.1429
-O	5.71429	0	0.504284
-H	6.47289	0	1.00857
-H	6.47289	0	0
-O	5.71429	0	3.36143
-H	6.47289	0	3.86571
-H	6.47289	0	2.85714
-O	5.71429	0	6.21857
-H	6.47289	0	6.72285
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-H	15.0443	8.57143	8.57143
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-H	15.0443	8.57143	12.4371
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-O	14.2857	8.57143	14.79
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-O	14.2857	11.4286	9.07571
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-O	14.2857	11.4286	11.9329
-H	15.0443	11.4286	12.4371
-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
-H	15.0443	11.4286	15.2943
-H	15.0443	11.4286	14.2857
-O	14.2857	11.4286	17.6471
-H	15.0443	11.4286	18.1514
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-O	14.2857	14.2857	0.504284
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-O	14.2857	14.2857	9.07571
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-O	14.2857	14.2857	14.79
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-O	14.2857	17.1429	9.07571
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-O	14.2857	17.1429	11.9329
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	11.4286
-O	14.2857	17.1429	14.79
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-O	14.2857	17.1429	17.6471
-H	15.0443	17.1429	18.1514
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-O	17.1429	0	0.504284
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-H	17.9015	0	6.72285
-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
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-O	17.1429	2.85714	6.21857
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-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
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-H	17.9015	2.85714	8.57143
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-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
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-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
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-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
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-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
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-O	17.1429	8.57143	0.504284
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-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
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-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
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-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/2/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/2/post/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for clear-molecule-selection test
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-H	12.1872	0	14.2857
-O	11.4286	0	17.6471
-H	12.1872	0	18.1514
-H	12.1872	0	17.1429
-O	11.4286	2.85714	0.504284
-H	12.1872	2.85714	1.00857
-H	12.1872	2.85714	0
-O	11.4286	2.85714	3.36143
-H	12.1872	2.85714	3.86571
-H	12.1872	2.85714	2.85714
-O	11.4286	2.85714	6.21857
-H	12.1872	2.85714	6.72285
-H	12.1872	2.85714	5.71429
-O	11.4286	2.85714	9.07571
-H	12.1872	2.85714	9.58
-H	12.1872	2.85714	8.57143
-O	11.4286	2.85714	11.9329
-H	12.1872	2.85714	12.4371
-H	12.1872	2.85714	11.4286
-O	11.4286	2.85714	14.79
-H	12.1872	2.85714	15.2943
-H	12.1872	2.85714	14.2857
-O	11.4286	2.85714	17.6471
-H	12.1872	2.85714	18.1514
-H	12.1872	2.85714	17.1429
-O	11.4286	5.71429	0.504284
-H	12.1872	5.71429	1.00857
-H	12.1872	5.71429	0
-O	11.4286	5.71429	3.36143
-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	2.85714
-O	11.4286	5.71429	6.21857
-H	12.1872	5.71429	6.72285
-H	12.1872	5.71429	5.71429
-O	11.4286	5.71429	9.07571
-H	12.1872	5.71429	9.58
-H	12.1872	5.71429	8.57143
-O	11.4286	5.71429	11.9329
-H	12.1872	5.71429	12.4371
-H	12.1872	5.71429	11.4286
-O	11.4286	5.71429	14.79
-H	12.1872	5.71429	15.2943
-H	12.1872	5.71429	14.2857
-O	11.4286	5.71429	17.6471
-H	12.1872	5.71429	18.1514
-H	12.1872	5.71429	17.1429
-O	11.4286	8.57143	0.504284
-H	12.1872	8.57143	1.00857
-H	12.1872	8.57143	0
-O	11.4286	8.57143	3.36143
-H	12.1872	8.57143	3.86571
-H	12.1872	8.57143	2.85714
-O	11.4286	8.57143	6.21857
-H	12.1872	8.57143	6.72285
-H	12.1872	8.57143	5.71429
-O	11.4286	8.57143	9.07571
-H	12.1872	8.57143	9.58
-H	12.1872	8.57143	8.57143
-O	11.4286	8.57143	11.9329
-H	12.1872	8.57143	12.4371
-H	12.1872	8.57143	11.4286
-O	11.4286	8.57143	14.79
-H	12.1872	8.57143	15.2943
-H	12.1872	8.57143	14.2857
-O	11.4286	8.57143	17.6471
-H	12.1872	8.57143	18.1514
-H	12.1872	8.57143	17.1429
-O	11.4286	11.4286	0.504284
-H	12.1872	11.4286	1.00857
-H	12.1872	11.4286	0
-O	11.4286	11.4286	3.36143
-H	12.1872	11.4286	3.86571
-H	12.1872	11.4286	2.85714
-O	11.4286	11.4286	6.21857
-H	12.1872	11.4286	6.72285
-H	12.1872	11.4286	5.71429
-O	11.4286	11.4286	9.07571
-H	12.1872	11.4286	9.58
-H	12.1872	11.4286	8.57143
-O	11.4286	11.4286	11.9329
-H	12.1872	11.4286	12.4371
-H	12.1872	11.4286	11.4286
-O	11.4286	11.4286	14.79
-H	12.1872	11.4286	15.2943
-H	12.1872	11.4286	14.2857
-O	11.4286	11.4286	17.6471
-H	12.1872	11.4286	18.1514
-H	12.1872	11.4286	17.1429
-O	11.4286	14.2857	0.504284
-H	12.1872	14.2857	1.00857
-H	12.1872	14.2857	0
-O	11.4286	14.2857	3.36143
-H	12.1872	14.2857	3.86571
-H	12.1872	14.2857	2.85714
-O	11.4286	14.2857	6.21857
-H	12.1872	14.2857	6.72285
-H	12.1872	14.2857	5.71429
-O	11.4286	14.2857	9.07571
-H	12.1872	14.2857	9.58
-H	12.1872	14.2857	8.57143
-O	11.4286	14.2857	11.9329
-H	12.1872	14.2857	12.4371
-H	12.1872	14.2857	11.4286
-O	11.4286	14.2857	14.79
-H	12.1872	14.2857	15.2943
-H	12.1872	14.2857	14.2857
-O	11.4286	14.2857	17.6471
-H	12.1872	14.2857	18.1514
-H	12.1872	14.2857	17.1429
-O	11.4286	17.1429	0.504284
-H	12.1872	17.1429	1.00857
-H	12.1872	17.1429	0
-O	11.4286	17.1429	3.36143
-H	12.1872	17.1429	3.86571
-H	12.1872	17.1429	2.85714
-O	11.4286	17.1429	6.21857
-H	12.1872	17.1429	6.72285
-H	12.1872	17.1429	5.71429
-O	11.4286	17.1429	9.07571
-H	12.1872	17.1429	9.58
-H	12.1872	17.1429	8.57143
-O	11.4286	17.1429	11.9329
-H	12.1872	17.1429	12.4371
-H	12.1872	17.1429	11.4286
-O	11.4286	17.1429	14.79
-H	12.1872	17.1429	15.2943
-H	12.1872	17.1429	14.2857
-O	11.4286	17.1429	17.6471
-H	12.1872	17.1429	18.1514
-H	12.1872	17.1429	17.1429
-O	14.2857	0	0.504284
-H	15.0443	0	1.00857
-H	15.0443	0	0
-O	14.2857	0	3.36143
-H	15.0443	0	3.86571
-H	15.0443	0	2.85714
-O	14.2857	0	6.21857
-H	15.0443	0	6.72285
-H	15.0443	0	5.71429
-O	14.2857	0	9.07571
-H	15.0443	0	9.58
-H	15.0443	0	8.57143
-O	14.2857	0	11.9329
-H	15.0443	0	12.4371
-H	15.0443	0	11.4286
-O	14.2857	0	14.79
-H	15.0443	0	15.2943
-H	15.0443	0	14.2857
-O	14.2857	0	17.6471
-H	15.0443	0	18.1514
-H	15.0443	0	17.1429
-O	14.2857	2.85714	0.504284
-H	15.0443	2.85714	1.00857
-H	15.0443	2.85714	0
-O	14.2857	2.85714	3.36143
-H	15.0443	2.85714	3.86571
-H	15.0443	2.85714	2.85714
-O	14.2857	2.85714	6.21857
-H	15.0443	2.85714	6.72285
-H	15.0443	2.85714	5.71429
-O	14.2857	2.85714	9.07571
-H	15.0443	2.85714	9.58
-H	15.0443	2.85714	8.57143
-O	14.2857	2.85714	11.9329
-H	15.0443	2.85714	12.4371
-H	15.0443	2.85714	11.4286
-O	14.2857	2.85714	14.79
-H	15.0443	2.85714	15.2943
-H	15.0443	2.85714	14.2857
-O	14.2857	2.85714	17.6471
-H	15.0443	2.85714	18.1514
-H	15.0443	2.85714	17.1429
-O	14.2857	5.71429	0.504284
-H	15.0443	5.71429	1.00857
-H	15.0443	5.71429	0
-O	14.2857	5.71429	3.36143
-H	15.0443	5.71429	3.86571
-H	15.0443	5.71429	2.85714
-O	14.2857	5.71429	6.21857
-H	15.0443	5.71429	6.72285
-H	15.0443	5.71429	5.71429
-O	14.2857	5.71429	9.07571
-H	15.0443	5.71429	9.58
-H	15.0443	5.71429	8.57143
-O	14.2857	5.71429	11.9329
-H	15.0443	5.71429	12.4371
-H	15.0443	5.71429	11.4286
-O	14.2857	5.71429	14.79
-H	15.0443	5.71429	15.2943
-H	15.0443	5.71429	14.2857
-O	14.2857	5.71429	17.6471
-H	15.0443	5.71429	18.1514
-H	15.0443	5.71429	17.1429
-O	14.2857	8.57143	0.504284
-H	15.0443	8.57143	1.00857
-H	15.0443	8.57143	0
-O	14.2857	8.57143	3.36143
-H	15.0443	8.57143	3.86571
-H	15.0443	8.57143	2.85714
-O	14.2857	8.57143	6.21857
-H	15.0443	8.57143	6.72285
-H	15.0443	8.57143	5.71429
-O	14.2857	8.57143	9.07571
-H	15.0443	8.57143	9.58
-H	15.0443	8.57143	8.57143
-O	14.2857	8.57143	11.9329
-H	15.0443	8.57143	12.4371
-H	15.0443	8.57143	11.4286
-O	14.2857	8.57143	14.79
-H	15.0443	8.57143	15.2943
-H	15.0443	8.57143	14.2857
-O	14.2857	8.57143	17.6471
-H	15.0443	8.57143	18.1514
-H	15.0443	8.57143	17.1429
-O	14.2857	11.4286	0.504284
-H	15.0443	11.4286	1.00857
-H	15.0443	11.4286	0
-O	14.2857	11.4286	3.36143
-H	15.0443	11.4286	3.86571
-H	15.0443	11.4286	2.85714
-O	14.2857	11.4286	6.21857
-H	15.0443	11.4286	6.72285
-H	15.0443	11.4286	5.71429
-O	14.2857	11.4286	9.07571
-H	15.0443	11.4286	9.58
-H	15.0443	11.4286	8.57143
-O	14.2857	11.4286	11.9329
-H	15.0443	11.4286	12.4371
-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
-H	15.0443	11.4286	15.2943
-H	15.0443	11.4286	14.2857
-O	14.2857	11.4286	17.6471
-H	15.0443	11.4286	18.1514
-H	15.0443	11.4286	17.1429
-O	14.2857	14.2857	0.504284
-H	15.0443	14.2857	1.00857
-H	15.0443	14.2857	0
-O	14.2857	14.2857	3.36143
-H	15.0443	14.2857	3.86571
-H	15.0443	14.2857	2.85714
-O	14.2857	14.2857	6.21857
-H	15.0443	14.2857	6.72285
-H	15.0443	14.2857	5.71429
-O	14.2857	14.2857	9.07571
-H	15.0443	14.2857	9.58
-H	15.0443	14.2857	8.57143
-O	14.2857	14.2857	11.9329
-H	15.0443	14.2857	12.4371
-H	15.0443	14.2857	11.4286
-O	14.2857	14.2857	14.79
-H	15.0443	14.2857	15.2943
-H	15.0443	14.2857	14.2857
-O	14.2857	14.2857	17.6471
-H	15.0443	14.2857	18.1514
-H	15.0443	14.2857	17.1429
-O	14.2857	17.1429	0.504284
-H	15.0443	17.1429	1.00857
-H	15.0443	17.1429	0
-O	14.2857	17.1429	3.36143
-H	15.0443	17.1429	3.86571
-H	15.0443	17.1429	2.85714
-O	14.2857	17.1429	6.21857
-H	15.0443	17.1429	6.72285
-H	15.0443	17.1429	5.71429
-O	14.2857	17.1429	9.07571
-H	15.0443	17.1429	9.58
-H	15.0443	17.1429	8.57143
-O	14.2857	17.1429	11.9329
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	11.4286
-O	14.2857	17.1429	14.79
-H	15.0443	17.1429	15.2943
-H	15.0443	17.1429	14.2857
-O	14.2857	17.1429	17.6471
-H	15.0443	17.1429	18.1514
-H	15.0443	17.1429	17.1429
-O	17.1429	0	0.504284
-H	17.9015	0	1.00857
-H	17.9015	0	0
-O	17.1429	0	3.36143
-H	17.9015	0	3.86571
-H	17.9015	0	2.85714
-O	17.1429	0	6.21857
-H	17.9015	0	6.72285
-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/2/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/2/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for clear-molecule-selection test
Index: tests/regression/Selection/Molecules/2/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/2/pre/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for clear-molecule-selection test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
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-O	11.4286	0	0.504284
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-O	11.4286	2.85714	14.79
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-O	11.4286	5.71429	14.79
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-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/3/post/benzene.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/benzene.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,14 +1,0 @@
-12
-	Created by molecuilder for select-molecule-by-formula test
-C	10	11.396	0
-C	11.209	10.698	0
-C	11.209	9.302	0
-C	10	8.604	0
-C	8.791	9.302	0
-C	8.791	10.698	0
-H	10	12.479	0
-H	12.147	11.24	0
-H	12.147	8.76	0
-H	10	7.521	0
-H	7.853	8.76	0
-H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/3/post/benzene_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/benzene_missing.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,14 +1,0 @@
-12
-	Created by molecuilder for select-molecule-by-formula test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
-H	12.9199	0.432973	0.0722817
-C	13.787	-0.229529	-0.00971563
-H	13.7344	-0.953986	0.809795
-C	15.085	0.559039	0.0510545
-O	16.2322	-0.27319	-0.127612
-H	15.1506	1.12002	0.994302
-H	16.2474	-0.899874	0.615068
-H	15.1316	1.28418	-0.764522
-H	13.7263	-0.774863	-0.954059
Index: tests/regression/Selection/Molecules/3/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for select-molecule-by-formula test
Index: tests/regression/Selection/Molecules/3/post/ethanol.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/ethanol.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,11 +1,0 @@
-9
-	Created by molecuilder for select-molecule-by-formula test
-H	12.9199	0.432973	0.0722817
-C	13.787	-0.229529	-0.00971563
-H	13.7344	-0.953986	0.809795
-C	15.085	0.559039	0.0510545
-O	16.2322	-0.27319	-0.127612
-H	15.1506	1.12002	0.994302
-H	16.2474	-0.899874	0.615068
-H	15.1316	1.28418	-0.764522
-H	13.7263	-0.774863	-0.954059
Index: tests/regression/Selection/Molecules/3/post/ethanol_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/ethanol_missing.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,17 +1,0 @@
-15
-	Created by molecuilder for select-molecule-by-formula test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
-C	10	11.396	0
-C	11.209	10.698	0
-C	11.209	9.302	0
-C	10	8.604	0
-C	8.791	9.302	0
-C	8.791	10.698	0
-H	10	12.479	0
-H	12.147	11.24	0
-H	12.147	8.76	0
-H	10	7.521	0
-H	7.853	8.76	0
-H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/3/post/mix.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/mix.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,26 +1,0 @@
-24
-	Created by molecuilder for select-molecule-by-formula test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
-H	12.9199	0.432973	0.0722817
-C	13.787	-0.229529	-0.00971563
-H	13.7344	-0.953986	0.809795
-C	15.085	0.559039	0.0510545
-O	16.2322	-0.27319	-0.127612
-H	15.1506	1.12002	0.994302
-H	16.2474	-0.899874	0.615068
-H	15.1316	1.28418	-0.764522
-H	13.7263	-0.774863	-0.954059
-C	10	11.396	0
-C	11.209	10.698	0
-C	11.209	9.302	0
-C	10	8.604	0
-C	8.791	9.302	0
-C	8.791	10.698	0
-H	10	12.479	0
-H	12.147	11.24	0
-H	12.147	8.76	0
-H	10	7.521	0
-H	7.853	8.76	0
-H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/3/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/water.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,5 +1,0 @@
-3
-	Created by molecuilder for select-molecule-by-formula test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/3/post/water_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/post/water_missing.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,23 +1,0 @@
-21
-	Created by molecuilder for select-molecule-by-formula test
-H	12.9199	0.432973	0.0722817
-C	13.787	-0.229529	-0.00971563
-H	13.7344	-0.953986	0.809795
-C	15.085	0.559039	0.0510545
-O	16.2322	-0.27319	-0.127612
-H	15.1506	1.12002	0.994302
-H	16.2474	-0.899874	0.615068
-H	15.1316	1.28418	-0.764522
-H	13.7263	-0.774863	-0.954059
-C	10	11.396	0
-C	11.209	10.698	0
-C	11.209	9.302	0
-C	10	8.604	0
-C	8.791	9.302	0
-C	8.791	10.698	0
-H	10	12.479	0
-H	12.147	11.24	0
-H	12.147	8.76	0
-H	10	7.521	0
-H	7.853	8.76	0
-H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/3/pre/mix.xyz
===================================================================
--- tests/regression/Selection/Molecules/3/pre/mix.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,26 +1,0 @@
-24
-	Created by molecuilder for select-molecule-by-formula test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
-H	12.9199	0.432973	0.0722817
-C	13.787	-0.229529	-0.00971563
-H	13.7344	-0.953986	0.809795
-C	15.085	0.559039	0.0510545
-O	16.2322	-0.27319	-0.127612
-H	15.1506	1.12002	0.994302
-H	16.2474	-0.899874	0.615068
-H	15.1316	1.28418	-0.764522
-H	13.7263	-0.774863	-0.954059
-C	10	11.396	0
-C	11.209	10.698	0
-C	11.209	9.302	0
-C	10	8.604	0
-C	8.791	9.302	0
-C	8.791	10.698	0
-H	10	12.479	0
-H	12.147	11.24	0
-H	12.147	8.76	0
-H	10	7.521	0
-H	7.853	8.76	0
-H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/4/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/4/post/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-molecule-by-id test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-O	0	0	9.07571
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-O	0	0	14.79
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-O	0	0	17.6471
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-O	0	2.85714	0.504284
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-O	0	2.85714	3.36143
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-O	0	2.85714	6.21857
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-O	0	2.85714	9.07571
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-O	0	2.85714	11.9329
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-O	0	2.85714	14.79
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-O	0	2.85714	17.6471
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-O	0	5.71429	0.504284
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-O	0	5.71429	3.36143
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-O	0	5.71429	6.21857
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-O	0	5.71429	9.07571
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-O	0	5.71429	11.9329
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-O	0	5.71429	14.79
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-O	0	5.71429	17.6471
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-O	0	8.57143	0.504284
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-O	0	8.57143	3.36143
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-O	0	8.57143	6.21857
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-O	0	8.57143	9.07571
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-O	0	8.57143	11.9329
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-O	0	8.57143	14.79
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-O	0	8.57143	17.6471
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-O	0	11.4286	0.504284
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-O	0	11.4286	3.36143
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-O	0	11.4286	6.21857
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-O	0	11.4286	9.07571
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-O	0	11.4286	11.9329
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-O	0	11.4286	14.79
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-O	0	11.4286	17.6471
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-O	0	14.2857	0.504284
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-O	0	14.2857	3.36143
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-O	0	14.2857	6.21857
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-O	0	14.2857	9.07571
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-O	0	14.2857	11.9329
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-O	0	14.2857	14.79
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-O	0	14.2857	17.6471
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-O	0	17.1429	0.504284
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-O	0	17.1429	3.36143
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-O	0	17.1429	6.21857
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	5.71429
-O	0	17.1429	9.07571
-H	0.758602	17.1429	9.58
-H	0.758602	17.1429	8.57143
-O	0	17.1429	11.9329
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	11.4286
-O	0	17.1429	14.79
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	14.2857
-O	0	17.1429	17.6471
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	17.1429
-O	2.85714	0	0.504284
-H	3.61574	0	1.00857
-H	3.61574	0	0
-O	2.85714	0	3.36143
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-H	12.1872	0	2.85714
-O	11.4286	0	6.21857
-H	12.1872	0	6.72285
-H	12.1872	0	5.71429
-O	11.4286	0	9.07571
-H	12.1872	0	9.58
-H	12.1872	0	8.57143
-O	11.4286	0	11.9329
-H	12.1872	0	12.4371
-H	12.1872	0	11.4286
-O	11.4286	0	14.79
-H	12.1872	0	15.2943
-H	12.1872	0	14.2857
-O	11.4286	0	17.6471
-H	12.1872	0	18.1514
-H	12.1872	0	17.1429
-O	11.4286	2.85714	0.504284
-H	12.1872	2.85714	1.00857
-H	12.1872	2.85714	0
-O	11.4286	2.85714	3.36143
-H	12.1872	2.85714	3.86571
-H	12.1872	2.85714	2.85714
-O	11.4286	2.85714	6.21857
-H	12.1872	2.85714	6.72285
-H	12.1872	2.85714	5.71429
-O	11.4286	2.85714	9.07571
-H	12.1872	2.85714	9.58
-H	12.1872	2.85714	8.57143
-O	11.4286	2.85714	11.9329
-H	12.1872	2.85714	12.4371
-H	12.1872	2.85714	11.4286
-O	11.4286	2.85714	14.79
-H	12.1872	2.85714	15.2943
-H	12.1872	2.85714	14.2857
-O	11.4286	2.85714	17.6471
-H	12.1872	2.85714	18.1514
-H	12.1872	2.85714	17.1429
-O	11.4286	5.71429	0.504284
-H	12.1872	5.71429	1.00857
-H	12.1872	5.71429	0
-O	11.4286	5.71429	3.36143
-H	12.1872	5.71429	3.86571
-H	12.1872	5.71429	2.85714
-O	11.4286	5.71429	6.21857
-H	12.1872	5.71429	6.72285
-H	12.1872	5.71429	5.71429
-O	11.4286	5.71429	9.07571
-H	12.1872	5.71429	9.58
-H	12.1872	5.71429	8.57143
-O	11.4286	5.71429	11.9329
-H	12.1872	5.71429	12.4371
-H	12.1872	5.71429	11.4286
-O	11.4286	5.71429	14.79
-H	12.1872	5.71429	15.2943
-H	12.1872	5.71429	14.2857
-O	11.4286	5.71429	17.6471
-H	12.1872	5.71429	18.1514
-H	12.1872	5.71429	17.1429
-O	11.4286	8.57143	0.504284
-H	12.1872	8.57143	1.00857
-H	12.1872	8.57143	0
-O	11.4286	8.57143	3.36143
-H	12.1872	8.57143	3.86571
-H	12.1872	8.57143	2.85714
-O	11.4286	8.57143	6.21857
-H	12.1872	8.57143	6.72285
-H	12.1872	8.57143	5.71429
-O	11.4286	8.57143	9.07571
-H	12.1872	8.57143	9.58
-H	12.1872	8.57143	8.57143
-O	11.4286	8.57143	11.9329
-H	12.1872	8.57143	12.4371
-H	12.1872	8.57143	11.4286
-O	11.4286	8.57143	14.79
-H	12.1872	8.57143	15.2943
-H	12.1872	8.57143	14.2857
-O	11.4286	8.57143	17.6471
-H	12.1872	8.57143	18.1514
-H	12.1872	8.57143	17.1429
-O	11.4286	11.4286	0.504284
-H	12.1872	11.4286	1.00857
-H	12.1872	11.4286	0
-O	11.4286	11.4286	3.36143
-H	12.1872	11.4286	3.86571
-H	12.1872	11.4286	2.85714
-O	11.4286	11.4286	6.21857
-H	12.1872	11.4286	6.72285
-H	12.1872	11.4286	5.71429
-O	11.4286	11.4286	9.07571
-H	12.1872	11.4286	9.58
-H	12.1872	11.4286	8.57143
-O	11.4286	11.4286	11.9329
-H	12.1872	11.4286	12.4371
-H	12.1872	11.4286	11.4286
-O	11.4286	11.4286	14.79
-H	12.1872	11.4286	15.2943
-H	12.1872	11.4286	14.2857
-O	11.4286	11.4286	17.6471
-H	12.1872	11.4286	18.1514
-H	12.1872	11.4286	17.1429
-O	11.4286	14.2857	0.504284
-H	12.1872	14.2857	1.00857
-H	12.1872	14.2857	0
-O	11.4286	14.2857	3.36143
-H	12.1872	14.2857	3.86571
-H	12.1872	14.2857	2.85714
-O	11.4286	14.2857	6.21857
-H	12.1872	14.2857	6.72285
-H	12.1872	14.2857	5.71429
-O	11.4286	14.2857	9.07571
-H	12.1872	14.2857	9.58
-H	12.1872	14.2857	8.57143
-O	11.4286	14.2857	11.9329
-H	12.1872	14.2857	12.4371
-H	12.1872	14.2857	11.4286
-O	11.4286	14.2857	14.79
-H	12.1872	14.2857	15.2943
-H	12.1872	14.2857	14.2857
-O	11.4286	14.2857	17.6471
-H	12.1872	14.2857	18.1514
-H	12.1872	14.2857	17.1429
-O	11.4286	17.1429	0.504284
-H	12.1872	17.1429	1.00857
-H	12.1872	17.1429	0
-O	11.4286	17.1429	3.36143
-H	12.1872	17.1429	3.86571
-H	12.1872	17.1429	2.85714
-O	11.4286	17.1429	6.21857
-H	12.1872	17.1429	6.72285
-H	12.1872	17.1429	5.71429
-O	11.4286	17.1429	9.07571
-H	12.1872	17.1429	9.58
-H	12.1872	17.1429	8.57143
-O	11.4286	17.1429	11.9329
-H	12.1872	17.1429	12.4371
-H	12.1872	17.1429	11.4286
-O	11.4286	17.1429	14.79
-H	12.1872	17.1429	15.2943
-H	12.1872	17.1429	14.2857
-O	11.4286	17.1429	17.6471
-H	12.1872	17.1429	18.1514
-H	12.1872	17.1429	17.1429
-O	14.2857	0	0.504284
-H	15.0443	0	1.00857
-H	15.0443	0	0
-O	14.2857	0	3.36143
-H	15.0443	0	3.86571
-H	15.0443	0	2.85714
-O	14.2857	0	6.21857
-H	15.0443	0	6.72285
-H	15.0443	0	5.71429
-O	14.2857	0	9.07571
-H	15.0443	0	9.58
-H	15.0443	0	8.57143
-O	14.2857	0	11.9329
-H	15.0443	0	12.4371
-H	15.0443	0	11.4286
-O	14.2857	0	14.79
-H	15.0443	0	15.2943
-H	15.0443	0	14.2857
-O	14.2857	0	17.6471
-H	15.0443	0	18.1514
-H	15.0443	0	17.1429
-O	14.2857	2.85714	0.504284
-H	15.0443	2.85714	1.00857
-H	15.0443	2.85714	0
-O	14.2857	2.85714	3.36143
-H	15.0443	2.85714	3.86571
-H	15.0443	2.85714	2.85714
-O	14.2857	2.85714	6.21857
-H	15.0443	2.85714	6.72285
-H	15.0443	2.85714	5.71429
-O	14.2857	2.85714	9.07571
-H	15.0443	2.85714	9.58
-H	15.0443	2.85714	8.57143
-O	14.2857	2.85714	11.9329
-H	15.0443	2.85714	12.4371
-H	15.0443	2.85714	11.4286
-O	14.2857	2.85714	14.79
-H	15.0443	2.85714	15.2943
-H	15.0443	2.85714	14.2857
-O	14.2857	2.85714	17.6471
-H	15.0443	2.85714	18.1514
-H	15.0443	2.85714	17.1429
-O	14.2857	5.71429	0.504284
-H	15.0443	5.71429	1.00857
-H	15.0443	5.71429	0
-O	14.2857	5.71429	3.36143
-H	15.0443	5.71429	3.86571
-H	15.0443	5.71429	2.85714
-O	14.2857	5.71429	6.21857
-H	15.0443	5.71429	6.72285
-H	15.0443	5.71429	5.71429
-O	14.2857	5.71429	9.07571
-H	15.0443	5.71429	9.58
-H	15.0443	5.71429	8.57143
-O	14.2857	5.71429	11.9329
-H	15.0443	5.71429	12.4371
-H	15.0443	5.71429	11.4286
-O	14.2857	5.71429	14.79
-H	15.0443	5.71429	15.2943
-H	15.0443	5.71429	14.2857
-O	14.2857	5.71429	17.6471
-H	15.0443	5.71429	18.1514
-H	15.0443	5.71429	17.1429
-O	14.2857	8.57143	0.504284
-H	15.0443	8.57143	1.00857
-H	15.0443	8.57143	0
-O	14.2857	8.57143	3.36143
-H	15.0443	8.57143	3.86571
-H	15.0443	8.57143	2.85714
-O	14.2857	8.57143	6.21857
-H	15.0443	8.57143	6.72285
-H	15.0443	8.57143	5.71429
-O	14.2857	8.57143	9.07571
-H	15.0443	8.57143	9.58
-H	15.0443	8.57143	8.57143
-O	14.2857	8.57143	11.9329
-H	15.0443	8.57143	12.4371
-H	15.0443	8.57143	11.4286
-O	14.2857	8.57143	14.79
-H	15.0443	8.57143	15.2943
-H	15.0443	8.57143	14.2857
-O	14.2857	8.57143	17.6471
-H	15.0443	8.57143	18.1514
-H	15.0443	8.57143	17.1429
-O	14.2857	11.4286	0.504284
-H	15.0443	11.4286	1.00857
-H	15.0443	11.4286	0
-O	14.2857	11.4286	3.36143
-H	15.0443	11.4286	3.86571
-H	15.0443	11.4286	2.85714
-O	14.2857	11.4286	6.21857
-H	15.0443	11.4286	6.72285
-H	15.0443	11.4286	5.71429
-O	14.2857	11.4286	9.07571
-H	15.0443	11.4286	9.58
-H	15.0443	11.4286	8.57143
-O	14.2857	11.4286	11.9329
-H	15.0443	11.4286	12.4371
-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
-H	15.0443	11.4286	15.2943
-H	15.0443	11.4286	14.2857
-O	14.2857	11.4286	17.6471
-H	15.0443	11.4286	18.1514
-H	15.0443	11.4286	17.1429
-O	14.2857	14.2857	0.504284
-H	15.0443	14.2857	1.00857
-H	15.0443	14.2857	0
-O	14.2857	14.2857	3.36143
-H	15.0443	14.2857	3.86571
-H	15.0443	14.2857	2.85714
-O	14.2857	14.2857	6.21857
-H	15.0443	14.2857	6.72285
-H	15.0443	14.2857	5.71429
-O	14.2857	14.2857	9.07571
-H	15.0443	14.2857	9.58
-H	15.0443	14.2857	8.57143
-O	14.2857	14.2857	11.9329
-H	15.0443	14.2857	12.4371
-H	15.0443	14.2857	11.4286
-O	14.2857	14.2857	14.79
-H	15.0443	14.2857	15.2943
-H	15.0443	14.2857	14.2857
-O	14.2857	14.2857	17.6471
-H	15.0443	14.2857	18.1514
-H	15.0443	14.2857	17.1429
-O	14.2857	17.1429	0.504284
-H	15.0443	17.1429	1.00857
-H	15.0443	17.1429	0
-O	14.2857	17.1429	3.36143
-H	15.0443	17.1429	3.86571
-H	15.0443	17.1429	2.85714
-O	14.2857	17.1429	6.21857
-H	15.0443	17.1429	6.72285
-H	15.0443	17.1429	5.71429
-O	14.2857	17.1429	9.07571
-H	15.0443	17.1429	9.58
-H	15.0443	17.1429	8.57143
-O	14.2857	17.1429	11.9329
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	11.4286
-O	14.2857	17.1429	14.79
-H	15.0443	17.1429	15.2943
-H	15.0443	17.1429	14.2857
-O	14.2857	17.1429	17.6471
-H	15.0443	17.1429	18.1514
-H	15.0443	17.1429	17.1429
-O	17.1429	0	0.504284
-H	17.9015	0	1.00857
-H	17.9015	0	0
-O	17.1429	0	3.36143
-H	17.9015	0	3.86571
-H	17.9015	0	2.85714
-O	17.1429	0	6.21857
-H	17.9015	0	6.72285
-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/4/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/4/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for select-molecule-by-id test
Index: tests/regression/Selection/Molecules/4/post/id5_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/4/post/id5_missing.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1028 +1,0 @@
-1026
-	Created by molecuilder for select-molecule-by-id test
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-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/4/post/water_id5.xyz
===================================================================
--- tests/regression/Selection/Molecules/4/post/water_id5.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,5 +1,0 @@
-3
-	Created by molecuilder for select-molecule-by-id test
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
Index: tests/regression/Selection/Molecules/4/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/4/pre/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-molecule-by-id test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-O	0	0	9.07571
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-O	0	0	14.79
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-O	0	0	17.6471
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-O	0	2.85714	0.504284
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-O	0	2.85714	3.36143
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-O	0	2.85714	6.21857
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-O	0	2.85714	9.07571
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-O	0	2.85714	11.9329
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-O	0	2.85714	14.79
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-O	0	2.85714	17.6471
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-O	0	5.71429	0.504284
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-O	0	5.71429	3.36143
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-O	0	5.71429	6.21857
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-O	0	5.71429	9.07571
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-O	0	5.71429	11.9329
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-O	0	5.71429	14.79
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-O	0	5.71429	17.6471
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-O	0	8.57143	0.504284
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-O	0	8.57143	3.36143
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-O	0	8.57143	6.21857
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-O	0	8.57143	9.07571
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-O	0	8.57143	11.9329
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-O	0	8.57143	14.79
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-O	0	8.57143	17.6471
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-O	0	11.4286	0.504284
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-O	0	11.4286	3.36143
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-O	0	11.4286	6.21857
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-O	0	11.4286	9.07571
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-O	0	11.4286	11.9329
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-O	0	11.4286	14.79
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-O	0	11.4286	17.6471
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-O	0	14.2857	0.504284
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-O	0	14.2857	3.36143
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-O	0	14.2857	6.21857
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-O	0	14.2857	9.07571
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-O	0	14.2857	11.9329
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-O	0	14.2857	14.79
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-O	0	14.2857	17.6471
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-O	0	17.1429	0.504284
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-O	0	17.1429	3.36143
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-O	0	17.1429	6.21857
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	5.71429
-O	0	17.1429	9.07571
-H	0.758602	17.1429	9.58
-H	0.758602	17.1429	8.57143
-O	0	17.1429	11.9329
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	11.4286
-O	0	17.1429	14.79
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	14.2857
-O	0	17.1429	17.6471
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	17.1429
-O	2.85714	0	0.504284
-H	3.61574	0	1.00857
-H	3.61574	0	0
-O	2.85714	0	3.36143
-H	3.61574	0	3.86571
-H	3.61574	0	2.85714
-O	2.85714	0	6.21857
-H	3.61574	0	6.72285
-H	3.61574	0	5.71429
-O	2.85714	0	9.07571
-H	3.61574	0	9.58
-H	3.61574	0	8.57143
-O	2.85714	0	11.9329
-H	3.61574	0	12.4371
-H	3.61574	0	11.4286
-O	2.85714	0	14.79
-H	3.61574	0	15.2943
-H	3.61574	0	14.2857
-O	2.85714	0	17.6471
-H	3.61574	0	18.1514
-H	3.61574	0	17.1429
-O	2.85714	2.85714	0.504284
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	0
-O	2.85714	2.85714	3.36143
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	2.85714
-O	2.85714	2.85714	6.21857
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	5.71429
-O	2.85714	2.85714	9.07571
-H	3.61574	2.85714	9.58
-H	3.61574	2.85714	8.57143
-O	2.85714	2.85714	11.9329
-H	3.61574	2.85714	12.4371
-H	3.61574	2.85714	11.4286
-O	2.85714	2.85714	14.79
-H	3.61574	2.85714	15.2943
-H	3.61574	2.85714	14.2857
-O	2.85714	2.85714	17.6471
-H	3.61574	2.85714	18.1514
-H	3.61574	2.85714	17.1429
-O	2.85714	5.71429	0.504284
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	0
-O	2.85714	5.71429	3.36143
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	2.85714
-O	2.85714	5.71429	6.21857
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	5.71429
-O	2.85714	5.71429	9.07571
-H	3.61574	5.71429	9.58
-H	3.61574	5.71429	8.57143
-O	2.85714	5.71429	11.9329
-H	3.61574	5.71429	12.4371
-H	3.61574	5.71429	11.4286
-O	2.85714	5.71429	14.79
-H	3.61574	5.71429	15.2943
-H	3.61574	5.71429	14.2857
-O	2.85714	5.71429	17.6471
-H	3.61574	5.71429	18.1514
-H	3.61574	5.71429	17.1429
-O	2.85714	8.57143	0.504284
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	0
-O	2.85714	8.57143	3.36143
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	2.85714
-O	2.85714	8.57143	6.21857
-H	3.61574	8.57143	6.72285
-H	3.61574	8.57143	5.71429
-O	2.85714	8.57143	9.07571
-H	3.61574	8.57143	9.58
-H	3.61574	8.57143	8.57143
-O	2.85714	8.57143	11.9329
-H	3.61574	8.57143	12.4371
-H	3.61574	8.57143	11.4286
-O	2.85714	8.57143	14.79
-H	3.61574	8.57143	15.2943
-H	3.61574	8.57143	14.2857
-O	2.85714	8.57143	17.6471
-H	3.61574	8.57143	18.1514
-H	3.61574	8.57143	17.1429
-O	2.85714	11.4286	0.504284
-H	3.61574	11.4286	1.00857
-H	3.61574	11.4286	0
-O	2.85714	11.4286	3.36143
-H	3.61574	11.4286	3.86571
-H	3.61574	11.4286	2.85714
-O	2.85714	11.4286	6.21857
-H	3.61574	11.4286	6.72285
-H	3.61574	11.4286	5.71429
-O	2.85714	11.4286	9.07571
-H	3.61574	11.4286	9.58
-H	3.61574	11.4286	8.57143
-O	2.85714	11.4286	11.9329
-H	3.61574	11.4286	12.4371
-H	3.61574	11.4286	11.4286
-O	2.85714	11.4286	14.79
-H	3.61574	11.4286	15.2943
-H	3.61574	11.4286	14.2857
-O	2.85714	11.4286	17.6471
-H	3.61574	11.4286	18.1514
-H	3.61574	11.4286	17.1429
-O	2.85714	14.2857	0.504284
-H	3.61574	14.2857	1.00857
-H	3.61574	14.2857	0
-O	2.85714	14.2857	3.36143
-H	3.61574	14.2857	3.86571
-H	3.61574	14.2857	2.85714
-O	2.85714	14.2857	6.21857
-H	3.61574	14.2857	6.72285
-H	3.61574	14.2857	5.71429
-O	2.85714	14.2857	9.07571
-H	3.61574	14.2857	9.58
-H	3.61574	14.2857	8.57143
-O	2.85714	14.2857	11.9329
-H	3.61574	14.2857	12.4371
-H	3.61574	14.2857	11.4286
-O	2.85714	14.2857	14.79
-H	3.61574	14.2857	15.2943
-H	3.61574	14.2857	14.2857
-O	2.85714	14.2857	17.6471
-H	3.61574	14.2857	18.1514
-H	3.61574	14.2857	17.1429
-O	2.85714	17.1429	0.504284
-H	3.61574	17.1429	1.00857
-H	3.61574	17.1429	0
-O	2.85714	17.1429	3.36143
-H	3.61574	17.1429	3.86571
-H	3.61574	17.1429	2.85714
-O	2.85714	17.1429	6.21857
-H	3.61574	17.1429	6.72285
-H	3.61574	17.1429	5.71429
-O	2.85714	17.1429	9.07571
-H	3.61574	17.1429	9.58
-H	3.61574	17.1429	8.57143
-O	2.85714	17.1429	11.9329
-H	3.61574	17.1429	12.4371
-H	3.61574	17.1429	11.4286
-O	2.85714	17.1429	14.79
-H	3.61574	17.1429	15.2943
-H	3.61574	17.1429	14.2857
-O	2.85714	17.1429	17.6471
-H	3.61574	17.1429	18.1514
-H	3.61574	17.1429	17.1429
-O	5.71429	0	0.504284
-H	6.47289	0	1.00857
-H	6.47289	0	0
-O	5.71429	0	3.36143
-H	6.47289	0	3.86571
-H	6.47289	0	2.85714
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-H	15.0443	0	6.72285
-H	15.0443	0	5.71429
-O	14.2857	0	9.07571
-H	15.0443	0	9.58
-H	15.0443	0	8.57143
-O	14.2857	0	11.9329
-H	15.0443	0	12.4371
-H	15.0443	0	11.4286
-O	14.2857	0	14.79
-H	15.0443	0	15.2943
-H	15.0443	0	14.2857
-O	14.2857	0	17.6471
-H	15.0443	0	18.1514
-H	15.0443	0	17.1429
-O	14.2857	2.85714	0.504284
-H	15.0443	2.85714	1.00857
-H	15.0443	2.85714	0
-O	14.2857	2.85714	3.36143
-H	15.0443	2.85714	3.86571
-H	15.0443	2.85714	2.85714
-O	14.2857	2.85714	6.21857
-H	15.0443	2.85714	6.72285
-H	15.0443	2.85714	5.71429
-O	14.2857	2.85714	9.07571
-H	15.0443	2.85714	9.58
-H	15.0443	2.85714	8.57143
-O	14.2857	2.85714	11.9329
-H	15.0443	2.85714	12.4371
-H	15.0443	2.85714	11.4286
-O	14.2857	2.85714	14.79
-H	15.0443	2.85714	15.2943
-H	15.0443	2.85714	14.2857
-O	14.2857	2.85714	17.6471
-H	15.0443	2.85714	18.1514
-H	15.0443	2.85714	17.1429
-O	14.2857	5.71429	0.504284
-H	15.0443	5.71429	1.00857
-H	15.0443	5.71429	0
-O	14.2857	5.71429	3.36143
-H	15.0443	5.71429	3.86571
-H	15.0443	5.71429	2.85714
-O	14.2857	5.71429	6.21857
-H	15.0443	5.71429	6.72285
-H	15.0443	5.71429	5.71429
-O	14.2857	5.71429	9.07571
-H	15.0443	5.71429	9.58
-H	15.0443	5.71429	8.57143
-O	14.2857	5.71429	11.9329
-H	15.0443	5.71429	12.4371
-H	15.0443	5.71429	11.4286
-O	14.2857	5.71429	14.79
-H	15.0443	5.71429	15.2943
-H	15.0443	5.71429	14.2857
-O	14.2857	5.71429	17.6471
-H	15.0443	5.71429	18.1514
-H	15.0443	5.71429	17.1429
-O	14.2857	8.57143	0.504284
-H	15.0443	8.57143	1.00857
-H	15.0443	8.57143	0
-O	14.2857	8.57143	3.36143
-H	15.0443	8.57143	3.86571
-H	15.0443	8.57143	2.85714
-O	14.2857	8.57143	6.21857
-H	15.0443	8.57143	6.72285
-H	15.0443	8.57143	5.71429
-O	14.2857	8.57143	9.07571
-H	15.0443	8.57143	9.58
-H	15.0443	8.57143	8.57143
-O	14.2857	8.57143	11.9329
-H	15.0443	8.57143	12.4371
-H	15.0443	8.57143	11.4286
-O	14.2857	8.57143	14.79
-H	15.0443	8.57143	15.2943
-H	15.0443	8.57143	14.2857
-O	14.2857	8.57143	17.6471
-H	15.0443	8.57143	18.1514
-H	15.0443	8.57143	17.1429
-O	14.2857	11.4286	0.504284
-H	15.0443	11.4286	1.00857
-H	15.0443	11.4286	0
-O	14.2857	11.4286	3.36143
-H	15.0443	11.4286	3.86571
-H	15.0443	11.4286	2.85714
-O	14.2857	11.4286	6.21857
-H	15.0443	11.4286	6.72285
-H	15.0443	11.4286	5.71429
-O	14.2857	11.4286	9.07571
-H	15.0443	11.4286	9.58
-H	15.0443	11.4286	8.57143
-O	14.2857	11.4286	11.9329
-H	15.0443	11.4286	12.4371
-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
-H	15.0443	11.4286	15.2943
-H	15.0443	11.4286	14.2857
-O	14.2857	11.4286	17.6471
-H	15.0443	11.4286	18.1514
-H	15.0443	11.4286	17.1429
-O	14.2857	14.2857	0.504284
-H	15.0443	14.2857	1.00857
-H	15.0443	14.2857	0
-O	14.2857	14.2857	3.36143
-H	15.0443	14.2857	3.86571
-H	15.0443	14.2857	2.85714
-O	14.2857	14.2857	6.21857
-H	15.0443	14.2857	6.72285
-H	15.0443	14.2857	5.71429
-O	14.2857	14.2857	9.07571
-H	15.0443	14.2857	9.58
-H	15.0443	14.2857	8.57143
-O	14.2857	14.2857	11.9329
-H	15.0443	14.2857	12.4371
-H	15.0443	14.2857	11.4286
-O	14.2857	14.2857	14.79
-H	15.0443	14.2857	15.2943
-H	15.0443	14.2857	14.2857
-O	14.2857	14.2857	17.6471
-H	15.0443	14.2857	18.1514
-H	15.0443	14.2857	17.1429
-O	14.2857	17.1429	0.504284
-H	15.0443	17.1429	1.00857
-H	15.0443	17.1429	0
-O	14.2857	17.1429	3.36143
-H	15.0443	17.1429	3.86571
-H	15.0443	17.1429	2.85714
-O	14.2857	17.1429	6.21857
-H	15.0443	17.1429	6.72285
-H	15.0443	17.1429	5.71429
-O	14.2857	17.1429	9.07571
-H	15.0443	17.1429	9.58
-H	15.0443	17.1429	8.57143
-O	14.2857	17.1429	11.9329
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	11.4286
-O	14.2857	17.1429	14.79
-H	15.0443	17.1429	15.2943
-H	15.0443	17.1429	14.2857
-O	14.2857	17.1429	17.6471
-H	15.0443	17.1429	18.1514
-H	15.0443	17.1429	17.1429
-O	17.1429	0	0.504284
-H	17.9015	0	1.00857
-H	17.9015	0	0
-O	17.1429	0	3.36143
-H	17.9015	0	3.86571
-H	17.9015	0	2.85714
-O	17.1429	0	6.21857
-H	17.9015	0	6.72285
-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/5/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/5/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for select-molecule-by-name test
Index: tests/regression/Selection/Molecules/5/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/5/post/water.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,5 +1,0 @@
-3
-	Created by molecuilder for select-molecule-by-name test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/5/pre/test.xyz
===================================================================
--- tests/regression/Selection/Molecules/5/pre/test.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,5 +1,0 @@
-3
-	Created by molecuilder for select-molecule-by-name test
-O	5	0	1.9329
-H	5.7586	0	2.4371
-H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/6/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/6/post/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-atoms-molecules test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-O	0	0	9.07571
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-O	0	0	14.79
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-O	0	0	17.6471
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-O	0	2.85714	0.504284
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-O	0	2.85714	3.36143
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-O	0	2.85714	6.21857
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-O	0	2.85714	9.07571
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-O	0	2.85714	11.9329
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-O	0	2.85714	14.79
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-O	0	2.85714	17.6471
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-O	0	5.71429	0.504284
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-O	0	5.71429	3.36143
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-O	0	5.71429	6.21857
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-O	0	5.71429	9.07571
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-O	0	5.71429	11.9329
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-O	0	5.71429	14.79
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-O	0	5.71429	17.6471
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-O	0	8.57143	0.504284
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-O	0	8.57143	3.36143
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-O	0	8.57143	6.21857
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-O	0	8.57143	9.07571
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-O	0	8.57143	11.9329
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-O	0	8.57143	14.79
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-O	0	8.57143	17.6471
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-O	0	11.4286	0.504284
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-O	0	11.4286	3.36143
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-O	0	11.4286	6.21857
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-O	0	11.4286	9.07571
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-O	0	11.4286	11.9329
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-O	0	11.4286	14.79
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-O	0	11.4286	17.6471
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-O	0	14.2857	0.504284
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-O	0	14.2857	3.36143
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-O	0	14.2857	6.21857
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-O	0	14.2857	9.07571
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-O	0	14.2857	11.9329
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-O	0	14.2857	14.79
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-O	0	14.2857	17.6471
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-O	0	17.1429	0.504284
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-O	0	17.1429	3.36143
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-O	0	17.1429	6.21857
-H	0.758602	17.1429	6.72285
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-O	8.57143	17.1429	17.6471
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-O	11.4286	2.85714	14.79
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-O	11.4286	5.71429	14.79
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-O	11.4286	8.57143	14.79
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-O	11.4286	11.4286	3.36143
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-O	11.4286	11.4286	9.07571
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-O	11.4286	14.2857	3.36143
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-O	11.4286	14.2857	14.79
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-O	11.4286	17.1429	14.79
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-H	17.9015	8.57143	12.4371
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-H	17.9015	11.4286	3.86571
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-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
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-H	17.9015	14.2857	3.86571
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-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
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-H	17.9015	14.2857	18.1514
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-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
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-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/6/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/6/post/empty.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,2 +1,0 @@
-0
-	Created by molecuilder for select-atoms-molecules test
Index: tests/regression/Selection/Molecules/6/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/6/post/water.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,5 +1,0 @@
-3
-	Created by molecuilder for select-atoms-molecules test
-O	0	0	0.504284
-H	0.758602	0	1.00857
-H	0.758602	0	0
Index: tests/regression/Selection/Molecules/6/post/water_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/6/post/water_missing.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1028 +1,0 @@
-1026
-	Created by molecuilder for select-atoms-molecules test
-O	0	0	3.36143
-H	0.758602	0	3.86571
-H	0.758602	0	2.85714
-O	0	0	6.21857
-H	0.758602	0	6.72285
-H	0.758602	0	5.71429
-O	0	0	9.07571
-H	0.758602	0	9.58
-H	0.758602	0	8.57143
-O	0	0	11.9329
-H	0.758602	0	12.4371
-H	0.758602	0	11.4286
-O	0	0	14.79
-H	0.758602	0	15.2943
-H	0.758602	0	14.2857
-O	0	0	17.6471
-H	0.758602	0	18.1514
-H	0.758602	0	17.1429
-O	0	2.85714	0.504284
-H	0.758602	2.85714	1.00857
-H	0.758602	2.85714	0
-O	0	2.85714	3.36143
-H	0.758602	2.85714	3.86571
-H	0.758602	2.85714	2.85714
-O	0	2.85714	6.21857
-H	0.758602	2.85714	6.72285
-H	0.758602	2.85714	5.71429
-O	0	2.85714	9.07571
-H	0.758602	2.85714	9.58
-H	0.758602	2.85714	8.57143
-O	0	2.85714	11.9329
-H	0.758602	2.85714	12.4371
-H	0.758602	2.85714	11.4286
-O	0	2.85714	14.79
-H	0.758602	2.85714	15.2943
-H	0.758602	2.85714	14.2857
-O	0	2.85714	17.6471
-H	0.758602	2.85714	18.1514
-H	0.758602	2.85714	17.1429
-O	0	5.71429	0.504284
-H	0.758602	5.71429	1.00857
-H	0.758602	5.71429	0
-O	0	5.71429	3.36143
-H	0.758602	5.71429	3.86571
-H	0.758602	5.71429	2.85714
-O	0	5.71429	6.21857
-H	0.758602	5.71429	6.72285
-H	0.758602	5.71429	5.71429
-O	0	5.71429	9.07571
-H	0.758602	5.71429	9.58
-H	0.758602	5.71429	8.57143
-O	0	5.71429	11.9329
-H	0.758602	5.71429	12.4371
-H	0.758602	5.71429	11.4286
-O	0	5.71429	14.79
-H	0.758602	5.71429	15.2943
-H	0.758602	5.71429	14.2857
-O	0	5.71429	17.6471
-H	0.758602	5.71429	18.1514
-H	0.758602	5.71429	17.1429
-O	0	8.57143	0.504284
-H	0.758602	8.57143	1.00857
-H	0.758602	8.57143	0
-O	0	8.57143	3.36143
-H	0.758602	8.57143	3.86571
-H	0.758602	8.57143	2.85714
-O	0	8.57143	6.21857
-H	0.758602	8.57143	6.72285
-H	0.758602	8.57143	5.71429
-O	0	8.57143	9.07571
-H	0.758602	8.57143	9.58
-H	0.758602	8.57143	8.57143
-O	0	8.57143	11.9329
-H	0.758602	8.57143	12.4371
-H	0.758602	8.57143	11.4286
-O	0	8.57143	14.79
-H	0.758602	8.57143	15.2943
-H	0.758602	8.57143	14.2857
-O	0	8.57143	17.6471
-H	0.758602	8.57143	18.1514
-H	0.758602	8.57143	17.1429
-O	0	11.4286	0.504284
-H	0.758602	11.4286	1.00857
-H	0.758602	11.4286	0
-O	0	11.4286	3.36143
-H	0.758602	11.4286	3.86571
-H	0.758602	11.4286	2.85714
-O	0	11.4286	6.21857
-H	0.758602	11.4286	6.72285
-H	0.758602	11.4286	5.71429
-O	0	11.4286	9.07571
-H	0.758602	11.4286	9.58
-H	0.758602	11.4286	8.57143
-O	0	11.4286	11.9329
-H	0.758602	11.4286	12.4371
-H	0.758602	11.4286	11.4286
-O	0	11.4286	14.79
-H	0.758602	11.4286	15.2943
-H	0.758602	11.4286	14.2857
-O	0	11.4286	17.6471
-H	0.758602	11.4286	18.1514
-H	0.758602	11.4286	17.1429
-O	0	14.2857	0.504284
-H	0.758602	14.2857	1.00857
-H	0.758602	14.2857	0
-O	0	14.2857	3.36143
-H	0.758602	14.2857	3.86571
-H	0.758602	14.2857	2.85714
-O	0	14.2857	6.21857
-H	0.758602	14.2857	6.72285
-H	0.758602	14.2857	5.71429
-O	0	14.2857	9.07571
-H	0.758602	14.2857	9.58
-H	0.758602	14.2857	8.57143
-O	0	14.2857	11.9329
-H	0.758602	14.2857	12.4371
-H	0.758602	14.2857	11.4286
-O	0	14.2857	14.79
-H	0.758602	14.2857	15.2943
-H	0.758602	14.2857	14.2857
-O	0	14.2857	17.6471
-H	0.758602	14.2857	18.1514
-H	0.758602	14.2857	17.1429
-O	0	17.1429	0.504284
-H	0.758602	17.1429	1.00857
-H	0.758602	17.1429	0
-O	0	17.1429	3.36143
-H	0.758602	17.1429	3.86571
-H	0.758602	17.1429	2.85714
-O	0	17.1429	6.21857
-H	0.758602	17.1429	6.72285
-H	0.758602	17.1429	5.71429
-O	0	17.1429	9.07571
-H	0.758602	17.1429	9.58
-H	0.758602	17.1429	8.57143
-O	0	17.1429	11.9329
-H	0.758602	17.1429	12.4371
-H	0.758602	17.1429	11.4286
-O	0	17.1429	14.79
-H	0.758602	17.1429	15.2943
-H	0.758602	17.1429	14.2857
-O	0	17.1429	17.6471
-H	0.758602	17.1429	18.1514
-H	0.758602	17.1429	17.1429
-O	2.85714	0	0.504284
-H	3.61574	0	1.00857
-H	3.61574	0	0
-O	2.85714	0	3.36143
-H	3.61574	0	3.86571
-H	3.61574	0	2.85714
-O	2.85714	0	6.21857
-H	3.61574	0	6.72285
-H	3.61574	0	5.71429
-O	2.85714	0	9.07571
-H	3.61574	0	9.58
-H	3.61574	0	8.57143
-O	2.85714	0	11.9329
-H	3.61574	0	12.4371
-H	3.61574	0	11.4286
-O	2.85714	0	14.79
-H	3.61574	0	15.2943
-H	3.61574	0	14.2857
-O	2.85714	0	17.6471
-H	3.61574	0	18.1514
-H	3.61574	0	17.1429
-O	2.85714	2.85714	0.504284
-H	3.61574	2.85714	1.00857
-H	3.61574	2.85714	0
-O	2.85714	2.85714	3.36143
-H	3.61574	2.85714	3.86571
-H	3.61574	2.85714	2.85714
-O	2.85714	2.85714	6.21857
-H	3.61574	2.85714	6.72285
-H	3.61574	2.85714	5.71429
-O	2.85714	2.85714	9.07571
-H	3.61574	2.85714	9.58
-H	3.61574	2.85714	8.57143
-O	2.85714	2.85714	11.9329
-H	3.61574	2.85714	12.4371
-H	3.61574	2.85714	11.4286
-O	2.85714	2.85714	14.79
-H	3.61574	2.85714	15.2943
-H	3.61574	2.85714	14.2857
-O	2.85714	2.85714	17.6471
-H	3.61574	2.85714	18.1514
-H	3.61574	2.85714	17.1429
-O	2.85714	5.71429	0.504284
-H	3.61574	5.71429	1.00857
-H	3.61574	5.71429	0
-O	2.85714	5.71429	3.36143
-H	3.61574	5.71429	3.86571
-H	3.61574	5.71429	2.85714
-O	2.85714	5.71429	6.21857
-H	3.61574	5.71429	6.72285
-H	3.61574	5.71429	5.71429
-O	2.85714	5.71429	9.07571
-H	3.61574	5.71429	9.58
-H	3.61574	5.71429	8.57143
-O	2.85714	5.71429	11.9329
-H	3.61574	5.71429	12.4371
-H	3.61574	5.71429	11.4286
-O	2.85714	5.71429	14.79
-H	3.61574	5.71429	15.2943
-H	3.61574	5.71429	14.2857
-O	2.85714	5.71429	17.6471
-H	3.61574	5.71429	18.1514
-H	3.61574	5.71429	17.1429
-O	2.85714	8.57143	0.504284
-H	3.61574	8.57143	1.00857
-H	3.61574	8.57143	0
-O	2.85714	8.57143	3.36143
-H	3.61574	8.57143	3.86571
-H	3.61574	8.57143	2.85714
-O	2.85714	8.57143	6.21857
-H	3.61574	8.57143	6.72285
-H	3.61574	8.57143	5.71429
-O	2.85714	8.57143	9.07571
-H	3.61574	8.57143	9.58
-H	3.61574	8.57143	8.57143
-O	2.85714	8.57143	11.9329
-H	3.61574	8.57143	12.4371
-H	3.61574	8.57143	11.4286
-O	2.85714	8.57143	14.79
-H	3.61574	8.57143	15.2943
-H	3.61574	8.57143	14.2857
-O	2.85714	8.57143	17.6471
-H	3.61574	8.57143	18.1514
-H	3.61574	8.57143	17.1429
-O	2.85714	11.4286	0.504284
-H	3.61574	11.4286	1.00857
-H	3.61574	11.4286	0
-O	2.85714	11.4286	3.36143
-H	3.61574	11.4286	3.86571
-H	3.61574	11.4286	2.85714
-O	2.85714	11.4286	6.21857
-H	3.61574	11.4286	6.72285
-H	3.61574	11.4286	5.71429
-O	2.85714	11.4286	9.07571
-H	3.61574	11.4286	9.58
-H	3.61574	11.4286	8.57143
-O	2.85714	11.4286	11.9329
-H	3.61574	11.4286	12.4371
-H	3.61574	11.4286	11.4286
-O	2.85714	11.4286	14.79
-H	3.61574	11.4286	15.2943
-H	3.61574	11.4286	14.2857
-O	2.85714	11.4286	17.6471
-H	3.61574	11.4286	18.1514
-H	3.61574	11.4286	17.1429
-O	2.85714	14.2857	0.504284
-H	3.61574	14.2857	1.00857
-H	3.61574	14.2857	0
-O	2.85714	14.2857	3.36143
-H	3.61574	14.2857	3.86571
-H	3.61574	14.2857	2.85714
-O	2.85714	14.2857	6.21857
-H	3.61574	14.2857	6.72285
-H	3.61574	14.2857	5.71429
-O	2.85714	14.2857	9.07571
-H	3.61574	14.2857	9.58
-H	3.61574	14.2857	8.57143
-O	2.85714	14.2857	11.9329
-H	3.61574	14.2857	12.4371
-H	3.61574	14.2857	11.4286
-O	2.85714	14.2857	14.79
-H	3.61574	14.2857	15.2943
-H	3.61574	14.2857	14.2857
-O	2.85714	14.2857	17.6471
-H	3.61574	14.2857	18.1514
-H	3.61574	14.2857	17.1429
-O	2.85714	17.1429	0.504284
-H	3.61574	17.1429	1.00857
-H	3.61574	17.1429	0
-O	2.85714	17.1429	3.36143
-H	3.61574	17.1429	3.86571
-H	3.61574	17.1429	2.85714
-O	2.85714	17.1429	6.21857
-H	3.61574	17.1429	6.72285
-H	3.61574	17.1429	5.71429
-O	2.85714	17.1429	9.07571
-H	3.61574	17.1429	9.58
-H	3.61574	17.1429	8.57143
-O	2.85714	17.1429	11.9329
-H	3.61574	17.1429	12.4371
-H	3.61574	17.1429	11.4286
-O	2.85714	17.1429	14.79
-H	3.61574	17.1429	15.2943
-H	3.61574	17.1429	14.2857
-O	2.85714	17.1429	17.6471
-H	3.61574	17.1429	18.1514
-H	3.61574	17.1429	17.1429
-O	5.71429	0	0.504284
-H	6.47289	0	1.00857
-H	6.47289	0	0
-O	5.71429	0	3.36143
-H	6.47289	0	3.86571
-H	6.47289	0	2.85714
-O	5.71429	0	6.21857
-H	6.47289	0	6.72285
-H	6.47289	0	5.71429
-O	5.71429	0	9.07571
-H	6.47289	0	9.58
-H	6.47289	0	8.57143
-O	5.71429	0	11.9329
-H	6.47289	0	12.4371
-H	6.47289	0	11.4286
-O	5.71429	0	14.79
-H	6.47289	0	15.2943
-H	6.47289	0	14.2857
-O	5.71429	0	17.6471
-H	6.47289	0	18.1514
-H	6.47289	0	17.1429
-O	5.71429	2.85714	0.504284
-H	6.47289	2.85714	1.00857
-H	6.47289	2.85714	0
-O	5.71429	2.85714	3.36143
-H	6.47289	2.85714	3.86571
-H	6.47289	2.85714	2.85714
-O	5.71429	2.85714	6.21857
-H	6.47289	2.85714	6.72285
-H	6.47289	2.85714	5.71429
-O	5.71429	2.85714	9.07571
-H	6.47289	2.85714	9.58
-H	6.47289	2.85714	8.57143
-O	5.71429	2.85714	11.9329
-H	6.47289	2.85714	12.4371
-H	6.47289	2.85714	11.4286
-O	5.71429	2.85714	14.79
-H	6.47289	2.85714	15.2943
-H	6.47289	2.85714	14.2857
-O	5.71429	2.85714	17.6471
-H	6.47289	2.85714	18.1514
-H	6.47289	2.85714	17.1429
-O	5.71429	5.71429	0.504284
-H	6.47289	5.71429	1.00857
-H	6.47289	5.71429	0
-O	5.71429	5.71429	3.36143
-H	6.47289	5.71429	3.86571
-H	6.47289	5.71429	2.85714
-O	5.71429	5.71429	6.21857
-H	6.47289	5.71429	6.72285
-H	6.47289	5.71429	5.71429
-O	5.71429	5.71429	9.07571
-H	6.47289	5.71429	9.58
-H	6.47289	5.71429	8.57143
-O	5.71429	5.71429	11.9329
-H	6.47289	5.71429	12.4371
-H	6.47289	5.71429	11.4286
-O	5.71429	5.71429	14.79
-H	6.47289	5.71429	15.2943
-H	6.47289	5.71429	14.2857
-O	5.71429	5.71429	17.6471
-H	6.47289	5.71429	18.1514
-H	6.47289	5.71429	17.1429
-O	5.71429	8.57143	0.504284
-H	6.47289	8.57143	1.00857
-H	6.47289	8.57143	0
-O	5.71429	8.57143	3.36143
-H	6.47289	8.57143	3.86571
-H	6.47289	8.57143	2.85714
-O	5.71429	8.57143	6.21857
-H	6.47289	8.57143	6.72285
-H	6.47289	8.57143	5.71429
-O	5.71429	8.57143	9.07571
-H	6.47289	8.57143	9.58
-H	6.47289	8.57143	8.57143
-O	5.71429	8.57143	11.9329
-H	6.47289	8.57143	12.4371
-H	6.47289	8.57143	11.4286
-O	5.71429	8.57143	14.79
-H	6.47289	8.57143	15.2943
-H	6.47289	8.57143	14.2857
-O	5.71429	8.57143	17.6471
-H	6.47289	8.57143	18.1514
-H	6.47289	8.57143	17.1429
-O	5.71429	11.4286	0.504284
-H	6.47289	11.4286	1.00857
-H	6.47289	11.4286	0
-O	5.71429	11.4286	3.36143
-H	6.47289	11.4286	3.86571
-H	6.47289	11.4286	2.85714
-O	5.71429	11.4286	6.21857
-H	6.47289	11.4286	6.72285
-H	6.47289	11.4286	5.71429
-O	5.71429	11.4286	9.07571
-H	6.47289	11.4286	9.58
-H	6.47289	11.4286	8.57143
-O	5.71429	11.4286	11.9329
-H	6.47289	11.4286	12.4371
-H	6.47289	11.4286	11.4286
-O	5.71429	11.4286	14.79
-H	6.47289	11.4286	15.2943
-H	6.47289	11.4286	14.2857
-O	5.71429	11.4286	17.6471
-H	6.47289	11.4286	18.1514
-H	6.47289	11.4286	17.1429
-O	5.71429	14.2857	0.504284
-H	6.47289	14.2857	1.00857
-H	6.47289	14.2857	0
-O	5.71429	14.2857	3.36143
-H	6.47289	14.2857	3.86571
-H	6.47289	14.2857	2.85714
-O	5.71429	14.2857	6.21857
-H	6.47289	14.2857	6.72285
-H	6.47289	14.2857	5.71429
-O	5.71429	14.2857	9.07571
-H	6.47289	14.2857	9.58
-H	6.47289	14.2857	8.57143
-O	5.71429	14.2857	11.9329
-H	6.47289	14.2857	12.4371
-H	6.47289	14.2857	11.4286
-O	5.71429	14.2857	14.79
-H	6.47289	14.2857	15.2943
-H	6.47289	14.2857	14.2857
-O	5.71429	14.2857	17.6471
-H	6.47289	14.2857	18.1514
-H	6.47289	14.2857	17.1429
-O	5.71429	17.1429	0.504284
-H	6.47289	17.1429	1.00857
-H	6.47289	17.1429	0
-O	5.71429	17.1429	3.36143
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-O	5.71429	17.1429	17.6471
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-O	14.2857	11.4286	9.07571
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-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
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-O	14.2857	14.2857	0.504284
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-O	14.2857	14.2857	9.07571
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-O	14.2857	14.2857	11.9329
-H	15.0443	14.2857	12.4371
-H	15.0443	14.2857	11.4286
-O	14.2857	14.2857	14.79
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-O	14.2857	17.1429	0.504284
-H	15.0443	17.1429	1.00857
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-O	14.2857	17.1429	3.36143
-H	15.0443	17.1429	3.86571
-H	15.0443	17.1429	2.85714
-O	14.2857	17.1429	6.21857
-H	15.0443	17.1429	6.72285
-H	15.0443	17.1429	5.71429
-O	14.2857	17.1429	9.07571
-H	15.0443	17.1429	9.58
-H	15.0443	17.1429	8.57143
-O	14.2857	17.1429	11.9329
-H	15.0443	17.1429	12.4371
-H	15.0443	17.1429	11.4286
-O	14.2857	17.1429	14.79
-H	15.0443	17.1429	15.2943
-H	15.0443	17.1429	14.2857
-O	14.2857	17.1429	17.6471
-H	15.0443	17.1429	18.1514
-H	15.0443	17.1429	17.1429
-O	17.1429	0	0.504284
-H	17.9015	0	1.00857
-H	17.9015	0	0
-O	17.1429	0	3.36143
-H	17.9015	0	3.86571
-H	17.9015	0	2.85714
-O	17.1429	0	6.21857
-H	17.9015	0	6.72285
-H	17.9015	0	5.71429
-O	17.1429	0	9.07571
-H	17.9015	0	9.58
-H	17.9015	0	8.57143
-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
-H	17.9015	0	18.1514
-H	17.9015	0	17.1429
-O	17.1429	2.85714	0.504284
-H	17.9015	2.85714	1.00857
-H	17.9015	2.85714	0
-O	17.1429	2.85714	3.36143
-H	17.9015	2.85714	3.86571
-H	17.9015	2.85714	2.85714
-O	17.1429	2.85714	6.21857
-H	17.9015	2.85714	6.72285
-H	17.9015	2.85714	5.71429
-O	17.1429	2.85714	9.07571
-H	17.9015	2.85714	9.58
-H	17.9015	2.85714	8.57143
-O	17.1429	2.85714	11.9329
-H	17.9015	2.85714	12.4371
-H	17.9015	2.85714	11.4286
-O	17.1429	2.85714	14.79
-H	17.9015	2.85714	15.2943
-H	17.9015	2.85714	14.2857
-O	17.1429	2.85714	17.6471
-H	17.9015	2.85714	18.1514
-H	17.9015	2.85714	17.1429
-O	17.1429	5.71429	0.504284
-H	17.9015	5.71429	1.00857
-H	17.9015	5.71429	0
-O	17.1429	5.71429	3.36143
-H	17.9015	5.71429	3.86571
-H	17.9015	5.71429	2.85714
-O	17.1429	5.71429	6.21857
-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
-H	17.9015	8.57143	1.00857
-H	17.9015	8.57143	0
-O	17.1429	8.57143	3.36143
-H	17.9015	8.57143	3.86571
-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
-H	17.9015	11.4286	0
-O	17.1429	11.4286	3.36143
-H	17.9015	11.4286	3.86571
-H	17.9015	11.4286	2.85714
-O	17.1429	11.4286	6.21857
-H	17.9015	11.4286	6.72285
-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/6/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/6/pre/box.xyz	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,1031 +1,0 @@
-1029
-	Created by molecuilder for select-atoms-molecules test
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-H	12.1872	17.1429	5.71429
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-H	15.0443	11.4286	11.4286
-O	14.2857	11.4286	14.79
-H	15.0443	11.4286	15.2943
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-H	17.9015	0	5.71429
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-O	17.1429	0	11.9329
-H	17.9015	0	12.4371
-H	17.9015	0	11.4286
-O	17.1429	0	14.79
-H	17.9015	0	15.2943
-H	17.9015	0	14.2857
-O	17.1429	0	17.6471
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-H	17.9015	0	17.1429
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-O	17.1429	5.71429	0.504284
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-H	17.9015	5.71429	6.72285
-H	17.9015	5.71429	5.71429
-O	17.1429	5.71429	9.07571
-H	17.9015	5.71429	9.58
-H	17.9015	5.71429	8.57143
-O	17.1429	5.71429	11.9329
-H	17.9015	5.71429	12.4371
-H	17.9015	5.71429	11.4286
-O	17.1429	5.71429	14.79
-H	17.9015	5.71429	15.2943
-H	17.9015	5.71429	14.2857
-O	17.1429	5.71429	17.6471
-H	17.9015	5.71429	18.1514
-H	17.9015	5.71429	17.1429
-O	17.1429	8.57143	0.504284
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-H	17.9015	8.57143	2.85714
-O	17.1429	8.57143	6.21857
-H	17.9015	8.57143	6.72285
-H	17.9015	8.57143	5.71429
-O	17.1429	8.57143	9.07571
-H	17.9015	8.57143	9.58
-H	17.9015	8.57143	8.57143
-O	17.1429	8.57143	11.9329
-H	17.9015	8.57143	12.4371
-H	17.9015	8.57143	11.4286
-O	17.1429	8.57143	14.79
-H	17.9015	8.57143	15.2943
-H	17.9015	8.57143	14.2857
-O	17.1429	8.57143	17.6471
-H	17.9015	8.57143	18.1514
-H	17.9015	8.57143	17.1429
-O	17.1429	11.4286	0.504284
-H	17.9015	11.4286	1.00857
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-H	17.9015	11.4286	2.85714
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-H	17.9015	11.4286	5.71429
-O	17.1429	11.4286	9.07571
-H	17.9015	11.4286	9.58
-H	17.9015	11.4286	8.57143
-O	17.1429	11.4286	11.9329
-H	17.9015	11.4286	12.4371
-H	17.9015	11.4286	11.4286
-O	17.1429	11.4286	14.79
-H	17.9015	11.4286	15.2943
-H	17.9015	11.4286	14.2857
-O	17.1429	11.4286	17.6471
-H	17.9015	11.4286	18.1514
-H	17.9015	11.4286	17.1429
-O	17.1429	14.2857	0.504284
-H	17.9015	14.2857	1.00857
-H	17.9015	14.2857	0
-O	17.1429	14.2857	3.36143
-H	17.9015	14.2857	3.86571
-H	17.9015	14.2857	2.85714
-O	17.1429	14.2857	6.21857
-H	17.9015	14.2857	6.72285
-H	17.9015	14.2857	5.71429
-O	17.1429	14.2857	9.07571
-H	17.9015	14.2857	9.58
-H	17.9015	14.2857	8.57143
-O	17.1429	14.2857	11.9329
-H	17.9015	14.2857	12.4371
-H	17.9015	14.2857	11.4286
-O	17.1429	14.2857	14.79
-H	17.9015	14.2857	15.2943
-H	17.9015	14.2857	14.2857
-O	17.1429	14.2857	17.6471
-H	17.9015	14.2857	18.1514
-H	17.9015	14.2857	17.1429
-O	17.1429	17.1429	0.504284
-H	17.9015	17.1429	1.00857
-H	17.9015	17.1429	0
-O	17.1429	17.1429	3.36143
-H	17.9015	17.1429	3.86571
-H	17.9015	17.1429	2.85714
-O	17.1429	17.1429	6.21857
-H	17.9015	17.1429	6.72285
-H	17.9015	17.1429	5.71429
-O	17.1429	17.1429	9.07571
-H	17.9015	17.1429	9.58
-H	17.9015	17.1429	8.57143
-O	17.1429	17.1429	11.9329
-H	17.9015	17.1429	12.4371
-H	17.9015	17.1429	11.4286
-O	17.1429	17.1429	14.79
-H	17.9015	17.1429	15.2943
-H	17.9015	17.1429	14.2857
-O	17.1429	17.1429	17.6471
-H	17.9015	17.1429	18.1514
-H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/AllMolecules/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/AllMolecules/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-all-molecules test
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+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/AllMolecules/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/AllMolecules/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for select-all-molecules test
Index: tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/AllMolecules/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-all-molecules test
+O	0	0	0.504284
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+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	0
+O	17.1429	11.4286	3.36143
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/AllMolecules/testsuite-selection-all-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,32 @@
+### 1. (un)select all molecules
+
+
+AT_SETUP([Selection - All Molecules])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/AllMolecules"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules -s box.xyz"
+mv box.xyz box_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --undo --redo -s box.xyz"
+mv box.xyz box_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' box_a.xyz box_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Unselection - All Molecules])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/AllMolecules"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules -s empty.xyz"
+mv empty.xyz empty_a.xyz
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-all-molecules --undo -s box.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules --undo --redo -s empty.xyz"
+mv empty.xyz empty_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/ClearMolecules/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/ClearMolecules/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/ClearMolecules/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for clear-molecule-selection test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+O	0	5.71429	3.36143
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
+H	0.758602	5.71429	9.58
+H	0.758602	5.71429	8.57143
+O	0	5.71429	11.9329
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	11.4286
+O	0	5.71429	14.79
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	14.2857
+O	0	5.71429	17.6471
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	17.1429
+O	0	8.57143	0.504284
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	0
+O	0	8.57143	3.36143
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	2.85714
+O	0	8.57143	6.21857
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	5.71429
+O	0	8.57143	9.07571
+H	0.758602	8.57143	9.58
+H	0.758602	8.57143	8.57143
+O	0	8.57143	11.9329
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	11.4286
+O	0	8.57143	14.79
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	14.2857
+O	0	8.57143	17.6471
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	17.1429
+O	0	11.4286	0.504284
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	0
+O	0	11.4286	3.36143
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	2.85714
+O	0	11.4286	6.21857
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	5.71429
+O	0	11.4286	9.07571
+H	0.758602	11.4286	9.58
+H	0.758602	11.4286	8.57143
+O	0	11.4286	11.9329
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	11.4286
+O	0	11.4286	14.79
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	14.2857
+O	0	11.4286	17.6471
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	17.1429
+O	0	14.2857	0.504284
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	0
+O	0	14.2857	3.36143
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	2.85714
+O	0	14.2857	6.21857
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	5.71429
+O	0	14.2857	9.07571
+H	0.758602	14.2857	9.58
+H	0.758602	14.2857	8.57143
+O	0	14.2857	11.9329
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	11.4286
+O	0	14.2857	14.79
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	14.2857
+O	0	14.2857	17.6471
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	17.1429
+O	0	17.1429	0.504284
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	0
+O	0	17.1429	3.36143
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	2.85714
+O	0	17.1429	6.21857
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	5.71429
+O	0	17.1429	9.07571
+H	0.758602	17.1429	9.58
+H	0.758602	17.1429	8.57143
+O	0	17.1429	11.9329
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	11.4286
+O	0	17.1429	14.79
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	14.2857
+O	0	17.1429	17.6471
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	17.1429
+O	2.85714	0	0.504284
+H	3.61574	0	1.00857
+H	3.61574	0	0
+O	2.85714	0	3.36143
+H	3.61574	0	3.86571
+H	3.61574	0	2.85714
+O	2.85714	0	6.21857
+H	3.61574	0	6.72285
+H	3.61574	0	5.71429
+O	2.85714	0	9.07571
+H	3.61574	0	9.58
+H	3.61574	0	8.57143
+O	2.85714	0	11.9329
+H	3.61574	0	12.4371
+H	3.61574	0	11.4286
+O	2.85714	0	14.79
+H	3.61574	0	15.2943
+H	3.61574	0	14.2857
+O	2.85714	0	17.6471
+H	3.61574	0	18.1514
+H	3.61574	0	17.1429
+O	2.85714	2.85714	0.504284
+H	3.61574	2.85714	1.00857
+H	3.61574	2.85714	0
+O	2.85714	2.85714	3.36143
+H	3.61574	2.85714	3.86571
+H	3.61574	2.85714	2.85714
+O	2.85714	2.85714	6.21857
+H	3.61574	2.85714	6.72285
+H	3.61574	2.85714	5.71429
+O	2.85714	2.85714	9.07571
+H	3.61574	2.85714	9.58
+H	3.61574	2.85714	8.57143
+O	2.85714	2.85714	11.9329
+H	3.61574	2.85714	12.4371
+H	3.61574	2.85714	11.4286
+O	2.85714	2.85714	14.79
+H	3.61574	2.85714	15.2943
+H	3.61574	2.85714	14.2857
+O	2.85714	2.85714	17.6471
+H	3.61574	2.85714	18.1514
+H	3.61574	2.85714	17.1429
+O	2.85714	5.71429	0.504284
+H	3.61574	5.71429	1.00857
+H	3.61574	5.71429	0
+O	2.85714	5.71429	3.36143
+H	3.61574	5.71429	3.86571
+H	3.61574	5.71429	2.85714
+O	2.85714	5.71429	6.21857
+H	3.61574	5.71429	6.72285
+H	3.61574	5.71429	5.71429
+O	2.85714	5.71429	9.07571
+H	3.61574	5.71429	9.58
+H	3.61574	5.71429	8.57143
+O	2.85714	5.71429	11.9329
+H	3.61574	5.71429	12.4371
+H	3.61574	5.71429	11.4286
+O	2.85714	5.71429	14.79
+H	3.61574	5.71429	15.2943
+H	3.61574	5.71429	14.2857
+O	2.85714	5.71429	17.6471
+H	3.61574	5.71429	18.1514
+H	3.61574	5.71429	17.1429
+O	2.85714	8.57143	0.504284
+H	3.61574	8.57143	1.00857
+H	3.61574	8.57143	0
+O	2.85714	8.57143	3.36143
+H	3.61574	8.57143	3.86571
+H	3.61574	8.57143	2.85714
+O	2.85714	8.57143	6.21857
+H	3.61574	8.57143	6.72285
+H	3.61574	8.57143	5.71429
+O	2.85714	8.57143	9.07571
+H	3.61574	8.57143	9.58
+H	3.61574	8.57143	8.57143
+O	2.85714	8.57143	11.9329
+H	3.61574	8.57143	12.4371
+H	3.61574	8.57143	11.4286
+O	2.85714	8.57143	14.79
+H	3.61574	8.57143	15.2943
+H	3.61574	8.57143	14.2857
+O	2.85714	8.57143	17.6471
+H	3.61574	8.57143	18.1514
+H	3.61574	8.57143	17.1429
+O	2.85714	11.4286	0.504284
+H	3.61574	11.4286	1.00857
+H	3.61574	11.4286	0
+O	2.85714	11.4286	3.36143
+H	3.61574	11.4286	3.86571
+H	3.61574	11.4286	2.85714
+O	2.85714	11.4286	6.21857
+H	3.61574	11.4286	6.72285
+H	3.61574	11.4286	5.71429
+O	2.85714	11.4286	9.07571
+H	3.61574	11.4286	9.58
+H	3.61574	11.4286	8.57143
+O	2.85714	11.4286	11.9329
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+H	12.1872	11.4286	14.2857
+O	11.4286	11.4286	17.6471
+H	12.1872	11.4286	18.1514
+H	12.1872	11.4286	17.1429
+O	11.4286	14.2857	0.504284
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	0
+O	11.4286	14.2857	3.36143
+H	12.1872	14.2857	3.86571
+H	12.1872	14.2857	2.85714
+O	11.4286	14.2857	6.21857
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	5.71429
+O	11.4286	14.2857	9.07571
+H	12.1872	14.2857	9.58
+H	12.1872	14.2857	8.57143
+O	11.4286	14.2857	11.9329
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	11.4286
+O	11.4286	14.2857	14.79
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	14.2857
+O	11.4286	14.2857	17.6471
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	17.1429
+O	11.4286	17.1429	0.504284
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	0
+O	11.4286	17.1429	3.36143
+H	12.1872	17.1429	3.86571
+H	12.1872	17.1429	2.85714
+O	11.4286	17.1429	6.21857
+H	12.1872	17.1429	6.72285
+H	12.1872	17.1429	5.71429
+O	11.4286	17.1429	9.07571
+H	12.1872	17.1429	9.58
+H	12.1872	17.1429	8.57143
+O	11.4286	17.1429	11.9329
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	11.4286
+O	11.4286	17.1429	14.79
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	14.2857
+O	11.4286	17.1429	17.6471
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	17.1429
+O	14.2857	0	0.504284
+H	15.0443	0	1.00857
+H	15.0443	0	0
+O	14.2857	0	3.36143
+H	15.0443	0	3.86571
+H	15.0443	0	2.85714
+O	14.2857	0	6.21857
+H	15.0443	0	6.72285
+H	15.0443	0	5.71429
+O	14.2857	0	9.07571
+H	15.0443	0	9.58
+H	15.0443	0	8.57143
+O	14.2857	0	11.9329
+H	15.0443	0	12.4371
+H	15.0443	0	11.4286
+O	14.2857	0	14.79
+H	15.0443	0	15.2943
+H	15.0443	0	14.2857
+O	14.2857	0	17.6471
+H	15.0443	0	18.1514
+H	15.0443	0	17.1429
+O	14.2857	2.85714	0.504284
+H	15.0443	2.85714	1.00857
+H	15.0443	2.85714	0
+O	14.2857	2.85714	3.36143
+H	15.0443	2.85714	3.86571
+H	15.0443	2.85714	2.85714
+O	14.2857	2.85714	6.21857
+H	15.0443	2.85714	6.72285
+H	15.0443	2.85714	5.71429
+O	14.2857	2.85714	9.07571
+H	15.0443	2.85714	9.58
+H	15.0443	2.85714	8.57143
+O	14.2857	2.85714	11.9329
+H	15.0443	2.85714	12.4371
+H	15.0443	2.85714	11.4286
+O	14.2857	2.85714	14.79
+H	15.0443	2.85714	15.2943
+H	15.0443	2.85714	14.2857
+O	14.2857	2.85714	17.6471
+H	15.0443	2.85714	18.1514
+H	15.0443	2.85714	17.1429
+O	14.2857	5.71429	0.504284
+H	15.0443	5.71429	1.00857
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+O	14.2857	5.71429	3.36143
+H	15.0443	5.71429	3.86571
+H	15.0443	5.71429	2.85714
+O	14.2857	5.71429	6.21857
+H	15.0443	5.71429	6.72285
+H	15.0443	5.71429	5.71429
+O	14.2857	5.71429	9.07571
+H	15.0443	5.71429	9.58
+H	15.0443	5.71429	8.57143
+O	14.2857	5.71429	11.9329
+H	15.0443	5.71429	12.4371
+H	15.0443	5.71429	11.4286
+O	14.2857	5.71429	14.79
+H	15.0443	5.71429	15.2943
+H	15.0443	5.71429	14.2857
+O	14.2857	5.71429	17.6471
+H	15.0443	5.71429	18.1514
+H	15.0443	5.71429	17.1429
+O	14.2857	8.57143	0.504284
+H	15.0443	8.57143	1.00857
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+O	14.2857	8.57143	3.36143
+H	15.0443	8.57143	3.86571
+H	15.0443	8.57143	2.85714
+O	14.2857	8.57143	6.21857
+H	15.0443	8.57143	6.72285
+H	15.0443	8.57143	5.71429
+O	14.2857	8.57143	9.07571
+H	15.0443	8.57143	9.58
+H	15.0443	8.57143	8.57143
+O	14.2857	8.57143	11.9329
+H	15.0443	8.57143	12.4371
+H	15.0443	8.57143	11.4286
+O	14.2857	8.57143	14.79
+H	15.0443	8.57143	15.2943
+H	15.0443	8.57143	14.2857
+O	14.2857	8.57143	17.6471
+H	15.0443	8.57143	18.1514
+H	15.0443	8.57143	17.1429
+O	14.2857	11.4286	0.504284
+H	15.0443	11.4286	1.00857
+H	15.0443	11.4286	0
+O	14.2857	11.4286	3.36143
+H	15.0443	11.4286	3.86571
+H	15.0443	11.4286	2.85714
+O	14.2857	11.4286	6.21857
+H	15.0443	11.4286	6.72285
+H	15.0443	11.4286	5.71429
+O	14.2857	11.4286	9.07571
+H	15.0443	11.4286	9.58
+H	15.0443	11.4286	8.57143
+O	14.2857	11.4286	11.9329
+H	15.0443	11.4286	12.4371
+H	15.0443	11.4286	11.4286
+O	14.2857	11.4286	14.79
+H	15.0443	11.4286	15.2943
+H	15.0443	11.4286	14.2857
+O	14.2857	11.4286	17.6471
+H	15.0443	11.4286	18.1514
+H	15.0443	11.4286	17.1429
+O	14.2857	14.2857	0.504284
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	0
+O	14.2857	14.2857	3.36143
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	2.85714
+O	14.2857	14.2857	6.21857
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	5.71429
+O	14.2857	14.2857	9.07571
+H	15.0443	14.2857	9.58
+H	15.0443	14.2857	8.57143
+O	14.2857	14.2857	11.9329
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	11.4286
+O	14.2857	14.2857	14.79
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	14.2857
+O	14.2857	14.2857	17.6471
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	17.1429
+O	14.2857	17.1429	0.504284
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	0
+O	14.2857	17.1429	3.36143
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	2.85714
+O	14.2857	17.1429	6.21857
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	5.71429
+O	14.2857	17.1429	9.07571
+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
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+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/ClearMolecules/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/ClearMolecules/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/ClearMolecules/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for clear-molecule-selection test
Index: tests/regression/Selection/Molecules/ClearMolecules/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/ClearMolecules/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/ClearMolecules/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for clear-molecule-selection test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+O	0	5.71429	3.36143
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
+H	0.758602	5.71429	9.58
+H	0.758602	5.71429	8.57143
+O	0	5.71429	11.9329
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+H	0.758602	5.71429	11.4286
+O	0	5.71429	14.79
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	14.2857
+O	0	5.71429	17.6471
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	17.1429
+O	0	8.57143	0.504284
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	0
+O	0	8.57143	3.36143
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+O	0	8.57143	9.07571
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+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	11.4286
+O	0	8.57143	14.79
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+H	0.758602	8.57143	14.2857
+O	0	8.57143	17.6471
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	17.1429
+O	0	11.4286	0.504284
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+H	0.758602	11.4286	0
+O	0	11.4286	3.36143
+H	0.758602	11.4286	3.86571
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+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/ClearMolecules/testsuite-selection-clear-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,16 @@
+### 2. clear molecule selection
+
+AT_SETUP([Selection - clear])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/ClearMolecules"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection -s empty.xyz"
+mv empty.xyz empty_a.xyz
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --clear-molecule-selection --undo -s box.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection --undo --redo -s empty.xyz"
+mv empty.xyz empty_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,14 @@
+12
+	Created by molecuilder for select-molecule-by-formula test
+C	10	11.396	0
+C	11.209	10.698	0
+C	11.209	9.302	0
+C	10	8.604	0
+C	8.791	9.302	0
+C	8.791	10.698	0
+H	10	12.479	0
+H	12.147	11.24	0
+H	12.147	8.76	0
+H	10	7.521	0
+H	7.853	8.76	0
+H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/benzene_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,14 @@
+12
+	Created by molecuilder for select-molecule-by-formula test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
+H	12.9199	0.432973	0.0722817
+C	13.787	-0.229529	-0.00971563
+H	13.7344	-0.953986	0.809795
+C	15.085	0.559039	0.0510545
+O	16.2322	-0.27319	-0.127612
+H	15.1506	1.12002	0.994302
+H	16.2474	-0.899874	0.615068
+H	15.1316	1.28418	-0.764522
+H	13.7263	-0.774863	-0.954059
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for select-molecule-by-formula test
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,11 @@
+9
+	Created by molecuilder for select-molecule-by-formula test
+H	12.9199	0.432973	0.0722817
+C	13.787	-0.229529	-0.00971563
+H	13.7344	-0.953986	0.809795
+C	15.085	0.559039	0.0510545
+O	16.2322	-0.27319	-0.127612
+H	15.1506	1.12002	0.994302
+H	16.2474	-0.899874	0.615068
+H	15.1316	1.28418	-0.764522
+H	13.7263	-0.774863	-0.954059
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/ethanol_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,17 @@
+15
+	Created by molecuilder for select-molecule-by-formula test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
+C	10	11.396	0
+C	11.209	10.698	0
+C	11.209	9.302	0
+C	10	8.604	0
+C	8.791	9.302	0
+C	8.791	10.698	0
+H	10	12.479	0
+H	12.147	11.24	0
+H	12.147	8.76	0
+H	10	7.521	0
+H	7.853	8.76	0
+H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/mix.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/mix.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/mix.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,26 @@
+24
+	Created by molecuilder for select-molecule-by-formula test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
+H	12.9199	0.432973	0.0722817
+C	13.787	-0.229529	-0.00971563
+H	13.7344	-0.953986	0.809795
+C	15.085	0.559039	0.0510545
+O	16.2322	-0.27319	-0.127612
+H	15.1506	1.12002	0.994302
+H	16.2474	-0.899874	0.615068
+H	15.1316	1.28418	-0.764522
+H	13.7263	-0.774863	-0.954059
+C	10	11.396	0
+C	11.209	10.698	0
+C	11.209	9.302	0
+C	10	8.604	0
+C	8.791	9.302	0
+C	8.791	10.698	0
+H	10	12.479	0
+H	12.147	11.24	0
+H	12.147	8.76	0
+H	10	7.521	0
+H	7.853	8.76	0
+H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder for select-molecule-by-formula test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/MoleculeByFormula/post/water_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/post/water_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/post/water_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,23 @@
+21
+	Created by molecuilder for select-molecule-by-formula test
+H	12.9199	0.432973	0.0722817
+C	13.787	-0.229529	-0.00971563
+H	13.7344	-0.953986	0.809795
+C	15.085	0.559039	0.0510545
+O	16.2322	-0.27319	-0.127612
+H	15.1506	1.12002	0.994302
+H	16.2474	-0.899874	0.615068
+H	15.1316	1.28418	-0.764522
+H	13.7263	-0.774863	-0.954059
+C	10	11.396	0
+C	11.209	10.698	0
+C	11.209	9.302	0
+C	10	8.604	0
+C	8.791	9.302	0
+C	8.791	10.698	0
+H	10	12.479	0
+H	12.147	11.24	0
+H	12.147	8.76	0
+H	10	7.521	0
+H	7.853	8.76	0
+H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/MoleculeByFormula/pre/mix.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/pre/mix.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/pre/mix.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,26 @@
+24
+	Created by molecuilder for select-molecule-by-formula test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
+H	12.9199	0.432973	0.0722817
+C	13.787	-0.229529	-0.00971563
+H	13.7344	-0.953986	0.809795
+C	15.085	0.559039	0.0510545
+O	16.2322	-0.27319	-0.127612
+H	15.1506	1.12002	0.994302
+H	16.2474	-0.899874	0.615068
+H	15.1316	1.28418	-0.764522
+H	13.7263	-0.774863	-0.954059
+C	10	11.396	0
+C	11.209	10.698	0
+C	11.209	9.302	0
+C	10	8.604	0
+C	8.791	9.302	0
+C	8.791	10.698	0
+H	10	12.479	0
+H	12.147	11.24	0
+H	12.147	8.76	0
+H	10	7.521	0
+H	7.853	8.76	0
+H	7.853	11.24	0
Index: tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByFormula/testsuite-selection-molecules-by-formula.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,60 @@
+### 3. (un)select molecules by formula
+
+
+AT_SETUP([Selection - Molecules by formula])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeByFormula"
+srcfile=mix.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O -s water.xyz"
+mv water.xyz water_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula H2O --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecules-by-formula H2O --undo --redo -s water.xyz"
+mv water.xyz water_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
+
+check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) -s ethanol.xyz"
+mv ethanol.xyz ethanol_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecules-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
+mv ethanol.xyz ethanol_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
+
+check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 -s benzene.xyz"
+mv benzene.xyz benzene_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecules-by-formula C6H6 --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecules-by-formula C6H6 --undo --redo -s benzene.xyz"
+mv benzene.xyz benzene_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Unselection - Molecules by formula])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeByFormula"
+srcfile=mix.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O -s water_missing.xyz"
+mv water_missing.xyz water_missing_a.xyz
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula H2O --undo --redo -s water_missing.xyz"
+mv water_missing.xyz water_missing_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
+
+check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) -s ethanol_missing.xyz"
+mv ethanol_missing.xyz ethanol_missing_a.xyz
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
+mv ethanol_missing.xyz ethanol_missing_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
+
+check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 -s benzene_missing.xyz"
+mv benzene_missing.xyz benzene_missing_a.xyz
+check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo -s mix.xyz"
+check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecules-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
+mv benzene_missing.xyz benzene_missing_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/MoleculeById/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-molecule-by-id test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+O	0	5.71429	3.36143
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
+H	0.758602	5.71429	9.58
+H	0.758602	5.71429	8.57143
+O	0	5.71429	11.9329
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	11.4286
+O	0	5.71429	14.79
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	14.2857
+O	0	5.71429	17.6471
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	17.1429
+O	0	8.57143	0.504284
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	0
+O	0	8.57143	3.36143
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	2.85714
+O	0	8.57143	6.21857
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	5.71429
+O	0	8.57143	9.07571
+H	0.758602	8.57143	9.58
+H	0.758602	8.57143	8.57143
+O	0	8.57143	11.9329
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	11.4286
+O	0	8.57143	14.79
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	14.2857
+O	0	8.57143	17.6471
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+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeById/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for select-molecule-by-id test
Index: tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/post/id5_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1028 @@
+1026
+	Created by molecuilder for select-molecule-by-id test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+O	0	5.71429	3.36143
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
+H	0.758602	5.71429	9.58
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+O	0	5.71429	11.9329
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+O	0	5.71429	17.6471
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+O	0	8.57143	0.504284
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+H	0.758602	11.4286	8.57143
+O	0	11.4286	11.9329
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+H	0.758602	11.4286	11.4286
+O	0	11.4286	14.79
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+H	0.758602	11.4286	14.2857
+O	0	11.4286	17.6471
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+H	0.758602	11.4286	17.1429
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+H	3.61574	8.57143	6.72285
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+H	15.0443	11.4286	0
+O	14.2857	11.4286	3.36143
+H	15.0443	11.4286	3.86571
+H	15.0443	11.4286	2.85714
+O	14.2857	11.4286	6.21857
+H	15.0443	11.4286	6.72285
+H	15.0443	11.4286	5.71429
+O	14.2857	11.4286	9.07571
+H	15.0443	11.4286	9.58
+H	15.0443	11.4286	8.57143
+O	14.2857	11.4286	11.9329
+H	15.0443	11.4286	12.4371
+H	15.0443	11.4286	11.4286
+O	14.2857	11.4286	14.79
+H	15.0443	11.4286	15.2943
+H	15.0443	11.4286	14.2857
+O	14.2857	11.4286	17.6471
+H	15.0443	11.4286	18.1514
+H	15.0443	11.4286	17.1429
+O	14.2857	14.2857	0.504284
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	0
+O	14.2857	14.2857	3.36143
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	2.85714
+O	14.2857	14.2857	6.21857
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	5.71429
+O	14.2857	14.2857	9.07571
+H	15.0443	14.2857	9.58
+H	15.0443	14.2857	8.57143
+O	14.2857	14.2857	11.9329
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	11.4286
+O	14.2857	14.2857	14.79
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	14.2857
+O	14.2857	14.2857	17.6471
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	17.1429
+O	14.2857	17.1429	0.504284
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	0
+O	14.2857	17.1429	3.36143
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	2.85714
+O	14.2857	17.1429	6.21857
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	5.71429
+O	14.2857	17.1429	9.07571
+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	0
+O	17.1429	11.4286	3.36143
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/post/water_id5.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder for select-molecule-by-id test
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
Index: tests/regression/Selection/Molecules/MoleculeById/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-molecule-by-id test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
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+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
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+H	0.758602	5.71429	11.4286
+O	0	5.71429	14.79
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+O	0	5.71429	17.6471
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+H	0.758602	5.71429	17.1429
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+O	0	8.57143	17.6471
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+O	0	11.4286	0.504284
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+O	0	14.2857	0.504284
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+H	0.758602	14.2857	11.4286
+O	0	14.2857	14.79
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+O	0	14.2857	17.6471
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+O	0	17.1429	0.504284
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+O	11.4286	8.57143	11.9329
+H	12.1872	8.57143	12.4371
+H	12.1872	8.57143	11.4286
+O	11.4286	8.57143	14.79
+H	12.1872	8.57143	15.2943
+H	12.1872	8.57143	14.2857
+O	11.4286	8.57143	17.6471
+H	12.1872	8.57143	18.1514
+H	12.1872	8.57143	17.1429
+O	11.4286	11.4286	0.504284
+H	12.1872	11.4286	1.00857
+H	12.1872	11.4286	0
+O	11.4286	11.4286	3.36143
+H	12.1872	11.4286	3.86571
+H	12.1872	11.4286	2.85714
+O	11.4286	11.4286	6.21857
+H	12.1872	11.4286	6.72285
+H	12.1872	11.4286	5.71429
+O	11.4286	11.4286	9.07571
+H	12.1872	11.4286	9.58
+H	12.1872	11.4286	8.57143
+O	11.4286	11.4286	11.9329
+H	12.1872	11.4286	12.4371
+H	12.1872	11.4286	11.4286
+O	11.4286	11.4286	14.79
+H	12.1872	11.4286	15.2943
+H	12.1872	11.4286	14.2857
+O	11.4286	11.4286	17.6471
+H	12.1872	11.4286	18.1514
+H	12.1872	11.4286	17.1429
+O	11.4286	14.2857	0.504284
+H	12.1872	14.2857	1.00857
+H	12.1872	14.2857	0
+O	11.4286	14.2857	3.36143
+H	12.1872	14.2857	3.86571
+H	12.1872	14.2857	2.85714
+O	11.4286	14.2857	6.21857
+H	12.1872	14.2857	6.72285
+H	12.1872	14.2857	5.71429
+O	11.4286	14.2857	9.07571
+H	12.1872	14.2857	9.58
+H	12.1872	14.2857	8.57143
+O	11.4286	14.2857	11.9329
+H	12.1872	14.2857	12.4371
+H	12.1872	14.2857	11.4286
+O	11.4286	14.2857	14.79
+H	12.1872	14.2857	15.2943
+H	12.1872	14.2857	14.2857
+O	11.4286	14.2857	17.6471
+H	12.1872	14.2857	18.1514
+H	12.1872	14.2857	17.1429
+O	11.4286	17.1429	0.504284
+H	12.1872	17.1429	1.00857
+H	12.1872	17.1429	0
+O	11.4286	17.1429	3.36143
+H	12.1872	17.1429	3.86571
+H	12.1872	17.1429	2.85714
+O	11.4286	17.1429	6.21857
+H	12.1872	17.1429	6.72285
+H	12.1872	17.1429	5.71429
+O	11.4286	17.1429	9.07571
+H	12.1872	17.1429	9.58
+H	12.1872	17.1429	8.57143
+O	11.4286	17.1429	11.9329
+H	12.1872	17.1429	12.4371
+H	12.1872	17.1429	11.4286
+O	11.4286	17.1429	14.79
+H	12.1872	17.1429	15.2943
+H	12.1872	17.1429	14.2857
+O	11.4286	17.1429	17.6471
+H	12.1872	17.1429	18.1514
+H	12.1872	17.1429	17.1429
+O	14.2857	0	0.504284
+H	15.0443	0	1.00857
+H	15.0443	0	0
+O	14.2857	0	3.36143
+H	15.0443	0	3.86571
+H	15.0443	0	2.85714
+O	14.2857	0	6.21857
+H	15.0443	0	6.72285
+H	15.0443	0	5.71429
+O	14.2857	0	9.07571
+H	15.0443	0	9.58
+H	15.0443	0	8.57143
+O	14.2857	0	11.9329
+H	15.0443	0	12.4371
+H	15.0443	0	11.4286
+O	14.2857	0	14.79
+H	15.0443	0	15.2943
+H	15.0443	0	14.2857
+O	14.2857	0	17.6471
+H	15.0443	0	18.1514
+H	15.0443	0	17.1429
+O	14.2857	2.85714	0.504284
+H	15.0443	2.85714	1.00857
+H	15.0443	2.85714	0
+O	14.2857	2.85714	3.36143
+H	15.0443	2.85714	3.86571
+H	15.0443	2.85714	2.85714
+O	14.2857	2.85714	6.21857
+H	15.0443	2.85714	6.72285
+H	15.0443	2.85714	5.71429
+O	14.2857	2.85714	9.07571
+H	15.0443	2.85714	9.58
+H	15.0443	2.85714	8.57143
+O	14.2857	2.85714	11.9329
+H	15.0443	2.85714	12.4371
+H	15.0443	2.85714	11.4286
+O	14.2857	2.85714	14.79
+H	15.0443	2.85714	15.2943
+H	15.0443	2.85714	14.2857
+O	14.2857	2.85714	17.6471
+H	15.0443	2.85714	18.1514
+H	15.0443	2.85714	17.1429
+O	14.2857	5.71429	0.504284
+H	15.0443	5.71429	1.00857
+H	15.0443	5.71429	0
+O	14.2857	5.71429	3.36143
+H	15.0443	5.71429	3.86571
+H	15.0443	5.71429	2.85714
+O	14.2857	5.71429	6.21857
+H	15.0443	5.71429	6.72285
+H	15.0443	5.71429	5.71429
+O	14.2857	5.71429	9.07571
+H	15.0443	5.71429	9.58
+H	15.0443	5.71429	8.57143
+O	14.2857	5.71429	11.9329
+H	15.0443	5.71429	12.4371
+H	15.0443	5.71429	11.4286
+O	14.2857	5.71429	14.79
+H	15.0443	5.71429	15.2943
+H	15.0443	5.71429	14.2857
+O	14.2857	5.71429	17.6471
+H	15.0443	5.71429	18.1514
+H	15.0443	5.71429	17.1429
+O	14.2857	8.57143	0.504284
+H	15.0443	8.57143	1.00857
+H	15.0443	8.57143	0
+O	14.2857	8.57143	3.36143
+H	15.0443	8.57143	3.86571
+H	15.0443	8.57143	2.85714
+O	14.2857	8.57143	6.21857
+H	15.0443	8.57143	6.72285
+H	15.0443	8.57143	5.71429
+O	14.2857	8.57143	9.07571
+H	15.0443	8.57143	9.58
+H	15.0443	8.57143	8.57143
+O	14.2857	8.57143	11.9329
+H	15.0443	8.57143	12.4371
+H	15.0443	8.57143	11.4286
+O	14.2857	8.57143	14.79
+H	15.0443	8.57143	15.2943
+H	15.0443	8.57143	14.2857
+O	14.2857	8.57143	17.6471
+H	15.0443	8.57143	18.1514
+H	15.0443	8.57143	17.1429
+O	14.2857	11.4286	0.504284
+H	15.0443	11.4286	1.00857
+H	15.0443	11.4286	0
+O	14.2857	11.4286	3.36143
+H	15.0443	11.4286	3.86571
+H	15.0443	11.4286	2.85714
+O	14.2857	11.4286	6.21857
+H	15.0443	11.4286	6.72285
+H	15.0443	11.4286	5.71429
+O	14.2857	11.4286	9.07571
+H	15.0443	11.4286	9.58
+H	15.0443	11.4286	8.57143
+O	14.2857	11.4286	11.9329
+H	15.0443	11.4286	12.4371
+H	15.0443	11.4286	11.4286
+O	14.2857	11.4286	14.79
+H	15.0443	11.4286	15.2943
+H	15.0443	11.4286	14.2857
+O	14.2857	11.4286	17.6471
+H	15.0443	11.4286	18.1514
+H	15.0443	11.4286	17.1429
+O	14.2857	14.2857	0.504284
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	0
+O	14.2857	14.2857	3.36143
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	2.85714
+O	14.2857	14.2857	6.21857
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	5.71429
+O	14.2857	14.2857	9.07571
+H	15.0443	14.2857	9.58
+H	15.0443	14.2857	8.57143
+O	14.2857	14.2857	11.9329
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	11.4286
+O	14.2857	14.2857	14.79
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	14.2857
+O	14.2857	14.2857	17.6471
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	17.1429
+O	14.2857	17.1429	0.504284
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	0
+O	14.2857	17.1429	3.36143
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	2.85714
+O	14.2857	17.1429	6.21857
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	5.71429
+O	14.2857	17.1429	9.07571
+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	0
+O	17.1429	11.4286	3.36143
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeById/testsuite-selection-molecule-by-id.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,32 @@
+### 4. (un)select molecules by id
+
+
+AT_SETUP([Selection - Molecule by id])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeById"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water_id5.xyz" "-I --select-molecule-by-id 5 -s water_id5.xyz"
+mv water_id5.xyz water_id5_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 5 --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "water_id5.xyz" "-I --select-molecule-by-id 5 --undo --redo -s water_id5.xyz"
+mv water_id5.xyz water_id5_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_id5_a.xyz water_id5_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Unselection - Molecule by id])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeById"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "id5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 -s id5_missing.xyz"
+mv id5_missing.xyz id5_missing_a.xyz
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 --undo -s box.xyz"
+check_command_output $srcpath $srcfile "id5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 --undo --redo -s id5_missing.xyz"
+mv id5_missing.xyz id5_missing_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' id5_missing_a.xyz id5_missing_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/MoleculeByName/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByName/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for select-molecule-by-name test
Index: tests/regression/Selection/Molecules/MoleculeByName/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByName/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder for select-molecule-by-name test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/MoleculeByName/pre/test.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/pre/test.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByName/pre/test.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder for select-molecule-by-name test
+O	5	0	1.9329
+H	5.7586	0	2.4371
+H	5.7586	0	1.4286
Index: tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeByName/testsuite-selection-molecules-by-name.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,31 @@
+### 5. (un)select molecule by name
+
+AT_SETUP([Selection - Molecules by name])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeByName"
+srcfile=test.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecules-by-name water -s water.xyz"
+mv water.xyz water_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecules-by-name water --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecules-by-name water --undo --redo -s water.xyz"
+mv water.xyz water_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Unselection - Molecules by name])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeByName"
+srcfile=test.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecules-by-name water -s empty.xyz"
+mv empty.xyz empty_a.xyz
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecules-by-name water --undo -s water.xyz"
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecules-by-name water --undo --redo -s empty.xyz"
+mv empty.xyz empty_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/post/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/post/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-atoms-molecules test
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+O	14.2857	14.2857	0.504284
+H	15.0443	14.2857	1.00857
+H	15.0443	14.2857	0
+O	14.2857	14.2857	3.36143
+H	15.0443	14.2857	3.86571
+H	15.0443	14.2857	2.85714
+O	14.2857	14.2857	6.21857
+H	15.0443	14.2857	6.72285
+H	15.0443	14.2857	5.71429
+O	14.2857	14.2857	9.07571
+H	15.0443	14.2857	9.58
+H	15.0443	14.2857	8.57143
+O	14.2857	14.2857	11.9329
+H	15.0443	14.2857	12.4371
+H	15.0443	14.2857	11.4286
+O	14.2857	14.2857	14.79
+H	15.0443	14.2857	15.2943
+H	15.0443	14.2857	14.2857
+O	14.2857	14.2857	17.6471
+H	15.0443	14.2857	18.1514
+H	15.0443	14.2857	17.1429
+O	14.2857	17.1429	0.504284
+H	15.0443	17.1429	1.00857
+H	15.0443	17.1429	0
+O	14.2857	17.1429	3.36143
+H	15.0443	17.1429	3.86571
+H	15.0443	17.1429	2.85714
+O	14.2857	17.1429	6.21857
+H	15.0443	17.1429	6.72285
+H	15.0443	17.1429	5.71429
+O	14.2857	17.1429	9.07571
+H	15.0443	17.1429	9.58
+H	15.0443	17.1429	8.57143
+O	14.2857	17.1429	11.9329
+H	15.0443	17.1429	12.4371
+H	15.0443	17.1429	11.4286
+O	14.2857	17.1429	14.79
+H	15.0443	17.1429	15.2943
+H	15.0443	17.1429	14.2857
+O	14.2857	17.1429	17.6471
+H	15.0443	17.1429	18.1514
+H	15.0443	17.1429	17.1429
+O	17.1429	0	0.504284
+H	17.9015	0	1.00857
+H	17.9015	0	0
+O	17.1429	0	3.36143
+H	17.9015	0	3.86571
+H	17.9015	0	2.85714
+O	17.1429	0	6.21857
+H	17.9015	0	6.72285
+H	17.9015	0	5.71429
+O	17.1429	0	9.07571
+H	17.9015	0	9.58
+H	17.9015	0	8.57143
+O	17.1429	0	11.9329
+H	17.9015	0	12.4371
+H	17.9015	0	11.4286
+O	17.1429	0	14.79
+H	17.9015	0	15.2943
+H	17.9015	0	14.2857
+O	17.1429	0	17.6471
+H	17.9015	0	18.1514
+H	17.9015	0	17.1429
+O	17.1429	2.85714	0.504284
+H	17.9015	2.85714	1.00857
+H	17.9015	2.85714	0
+O	17.1429	2.85714	3.36143
+H	17.9015	2.85714	3.86571
+H	17.9015	2.85714	2.85714
+O	17.1429	2.85714	6.21857
+H	17.9015	2.85714	6.72285
+H	17.9015	2.85714	5.71429
+O	17.1429	2.85714	9.07571
+H	17.9015	2.85714	9.58
+H	17.9015	2.85714	8.57143
+O	17.1429	2.85714	11.9329
+H	17.9015	2.85714	12.4371
+H	17.9015	2.85714	11.4286
+O	17.1429	2.85714	14.79
+H	17.9015	2.85714	15.2943
+H	17.9015	2.85714	14.2857
+O	17.1429	2.85714	17.6471
+H	17.9015	2.85714	18.1514
+H	17.9015	2.85714	17.1429
+O	17.1429	5.71429	0.504284
+H	17.9015	5.71429	1.00857
+H	17.9015	5.71429	0
+O	17.1429	5.71429	3.36143
+H	17.9015	5.71429	3.86571
+H	17.9015	5.71429	2.85714
+O	17.1429	5.71429	6.21857
+H	17.9015	5.71429	6.72285
+H	17.9015	5.71429	5.71429
+O	17.1429	5.71429	9.07571
+H	17.9015	5.71429	9.58
+H	17.9015	5.71429	8.57143
+O	17.1429	5.71429	11.9329
+H	17.9015	5.71429	12.4371
+H	17.9015	5.71429	11.4286
+O	17.1429	5.71429	14.79
+H	17.9015	5.71429	15.2943
+H	17.9015	5.71429	14.2857
+O	17.1429	5.71429	17.6471
+H	17.9015	5.71429	18.1514
+H	17.9015	5.71429	17.1429
+O	17.1429	8.57143	0.504284
+H	17.9015	8.57143	1.00857
+H	17.9015	8.57143	0
+O	17.1429	8.57143	3.36143
+H	17.9015	8.57143	3.86571
+H	17.9015	8.57143	2.85714
+O	17.1429	8.57143	6.21857
+H	17.9015	8.57143	6.72285
+H	17.9015	8.57143	5.71429
+O	17.1429	8.57143	9.07571
+H	17.9015	8.57143	9.58
+H	17.9015	8.57143	8.57143
+O	17.1429	8.57143	11.9329
+H	17.9015	8.57143	12.4371
+H	17.9015	8.57143	11.4286
+O	17.1429	8.57143	14.79
+H	17.9015	8.57143	15.2943
+H	17.9015	8.57143	14.2857
+O	17.1429	8.57143	17.6471
+H	17.9015	8.57143	18.1514
+H	17.9015	8.57143	17.1429
+O	17.1429	11.4286	0.504284
+H	17.9015	11.4286	1.00857
+H	17.9015	11.4286	0
+O	17.1429	11.4286	3.36143
+H	17.9015	11.4286	3.86571
+H	17.9015	11.4286	2.85714
+O	17.1429	11.4286	6.21857
+H	17.9015	11.4286	6.72285
+H	17.9015	11.4286	5.71429
+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/post/empty.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/post/empty.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,2 @@
+0
+	Created by molecuilder for select-atoms-molecules test
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/post/water.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/post/water.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,5 @@
+3
+	Created by molecuilder for select-atoms-molecules test
+O	0	0	0.504284
+H	0.758602	0	1.00857
+H	0.758602	0	0
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/post/water_missing.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/post/water_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/post/water_missing.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1028 @@
+1026
+	Created by molecuilder for select-atoms-molecules test
+O	0	0	3.36143
+H	0.758602	0	3.86571
+H	0.758602	0	2.85714
+O	0	0	6.21857
+H	0.758602	0	6.72285
+H	0.758602	0	5.71429
+O	0	0	9.07571
+H	0.758602	0	9.58
+H	0.758602	0	8.57143
+O	0	0	11.9329
+H	0.758602	0	12.4371
+H	0.758602	0	11.4286
+O	0	0	14.79
+H	0.758602	0	15.2943
+H	0.758602	0	14.2857
+O	0	0	17.6471
+H	0.758602	0	18.1514
+H	0.758602	0	17.1429
+O	0	2.85714	0.504284
+H	0.758602	2.85714	1.00857
+H	0.758602	2.85714	0
+O	0	2.85714	3.36143
+H	0.758602	2.85714	3.86571
+H	0.758602	2.85714	2.85714
+O	0	2.85714	6.21857
+H	0.758602	2.85714	6.72285
+H	0.758602	2.85714	5.71429
+O	0	2.85714	9.07571
+H	0.758602	2.85714	9.58
+H	0.758602	2.85714	8.57143
+O	0	2.85714	11.9329
+H	0.758602	2.85714	12.4371
+H	0.758602	2.85714	11.4286
+O	0	2.85714	14.79
+H	0.758602	2.85714	15.2943
+H	0.758602	2.85714	14.2857
+O	0	2.85714	17.6471
+H	0.758602	2.85714	18.1514
+H	0.758602	2.85714	17.1429
+O	0	5.71429	0.504284
+H	0.758602	5.71429	1.00857
+H	0.758602	5.71429	0
+O	0	5.71429	3.36143
+H	0.758602	5.71429	3.86571
+H	0.758602	5.71429	2.85714
+O	0	5.71429	6.21857
+H	0.758602	5.71429	6.72285
+H	0.758602	5.71429	5.71429
+O	0	5.71429	9.07571
+H	0.758602	5.71429	9.58
+H	0.758602	5.71429	8.57143
+O	0	5.71429	11.9329
+H	0.758602	5.71429	12.4371
+H	0.758602	5.71429	11.4286
+O	0	5.71429	14.79
+H	0.758602	5.71429	15.2943
+H	0.758602	5.71429	14.2857
+O	0	5.71429	17.6471
+H	0.758602	5.71429	18.1514
+H	0.758602	5.71429	17.1429
+O	0	8.57143	0.504284
+H	0.758602	8.57143	1.00857
+H	0.758602	8.57143	0
+O	0	8.57143	3.36143
+H	0.758602	8.57143	3.86571
+H	0.758602	8.57143	2.85714
+O	0	8.57143	6.21857
+H	0.758602	8.57143	6.72285
+H	0.758602	8.57143	5.71429
+O	0	8.57143	9.07571
+H	0.758602	8.57143	9.58
+H	0.758602	8.57143	8.57143
+O	0	8.57143	11.9329
+H	0.758602	8.57143	12.4371
+H	0.758602	8.57143	11.4286
+O	0	8.57143	14.79
+H	0.758602	8.57143	15.2943
+H	0.758602	8.57143	14.2857
+O	0	8.57143	17.6471
+H	0.758602	8.57143	18.1514
+H	0.758602	8.57143	17.1429
+O	0	11.4286	0.504284
+H	0.758602	11.4286	1.00857
+H	0.758602	11.4286	0
+O	0	11.4286	3.36143
+H	0.758602	11.4286	3.86571
+H	0.758602	11.4286	2.85714
+O	0	11.4286	6.21857
+H	0.758602	11.4286	6.72285
+H	0.758602	11.4286	5.71429
+O	0	11.4286	9.07571
+H	0.758602	11.4286	9.58
+H	0.758602	11.4286	8.57143
+O	0	11.4286	11.9329
+H	0.758602	11.4286	12.4371
+H	0.758602	11.4286	11.4286
+O	0	11.4286	14.79
+H	0.758602	11.4286	15.2943
+H	0.758602	11.4286	14.2857
+O	0	11.4286	17.6471
+H	0.758602	11.4286	18.1514
+H	0.758602	11.4286	17.1429
+O	0	14.2857	0.504284
+H	0.758602	14.2857	1.00857
+H	0.758602	14.2857	0
+O	0	14.2857	3.36143
+H	0.758602	14.2857	3.86571
+H	0.758602	14.2857	2.85714
+O	0	14.2857	6.21857
+H	0.758602	14.2857	6.72285
+H	0.758602	14.2857	5.71429
+O	0	14.2857	9.07571
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+H	0.758602	14.2857	8.57143
+O	0	14.2857	11.9329
+H	0.758602	14.2857	12.4371
+H	0.758602	14.2857	11.4286
+O	0	14.2857	14.79
+H	0.758602	14.2857	15.2943
+H	0.758602	14.2857	14.2857
+O	0	14.2857	17.6471
+H	0.758602	14.2857	18.1514
+H	0.758602	14.2857	17.1429
+O	0	17.1429	0.504284
+H	0.758602	17.1429	1.00857
+H	0.758602	17.1429	0
+O	0	17.1429	3.36143
+H	0.758602	17.1429	3.86571
+H	0.758602	17.1429	2.85714
+O	0	17.1429	6.21857
+H	0.758602	17.1429	6.72285
+H	0.758602	17.1429	5.71429
+O	0	17.1429	9.07571
+H	0.758602	17.1429	9.58
+H	0.758602	17.1429	8.57143
+O	0	17.1429	11.9329
+H	0.758602	17.1429	12.4371
+H	0.758602	17.1429	11.4286
+O	0	17.1429	14.79
+H	0.758602	17.1429	15.2943
+H	0.758602	17.1429	14.2857
+O	0	17.1429	17.6471
+H	0.758602	17.1429	18.1514
+H	0.758602	17.1429	17.1429
+O	2.85714	0	0.504284
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+O	2.85714	0	3.36143
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+O	2.85714	0	9.07571
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+O	2.85714	0	14.79
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+O	2.85714	2.85714	0.504284
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+O	2.85714	2.85714	3.36143
+H	3.61574	2.85714	3.86571
+H	3.61574	2.85714	2.85714
+O	2.85714	2.85714	6.21857
+H	3.61574	2.85714	6.72285
+H	3.61574	2.85714	5.71429
+O	2.85714	2.85714	9.07571
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+H	3.61574	2.85714	8.57143
+O	2.85714	2.85714	11.9329
+H	3.61574	2.85714	12.4371
+H	3.61574	2.85714	11.4286
+O	2.85714	2.85714	14.79
+H	3.61574	2.85714	15.2943
+H	3.61574	2.85714	14.2857
+O	2.85714	2.85714	17.6471
+H	3.61574	2.85714	18.1514
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+O	2.85714	5.71429	0.504284
+H	3.61574	5.71429	1.00857
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+O	2.85714	5.71429	3.36143
+H	3.61574	5.71429	3.86571
+H	3.61574	5.71429	2.85714
+O	2.85714	5.71429	6.21857
+H	3.61574	5.71429	6.72285
+H	3.61574	5.71429	5.71429
+O	2.85714	5.71429	9.07571
+H	3.61574	5.71429	9.58
+H	3.61574	5.71429	8.57143
+O	2.85714	5.71429	11.9329
+H	3.61574	5.71429	12.4371
+H	3.61574	5.71429	11.4286
+O	2.85714	5.71429	14.79
+H	3.61574	5.71429	15.2943
+H	3.61574	5.71429	14.2857
+O	2.85714	5.71429	17.6471
+H	3.61574	5.71429	18.1514
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+O	2.85714	8.57143	0.504284
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+H	3.61574	8.57143	3.86571
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+O	2.85714	8.57143	6.21857
+H	3.61574	8.57143	6.72285
+H	3.61574	8.57143	5.71429
+O	2.85714	8.57143	9.07571
+H	3.61574	8.57143	9.58
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+O	2.85714	8.57143	11.9329
+H	3.61574	8.57143	12.4371
+H	3.61574	8.57143	11.4286
+O	2.85714	8.57143	14.79
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+O	2.85714	8.57143	17.6471
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+O	2.85714	11.4286	0.504284
+H	3.61574	11.4286	1.00857
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+H	17.9015	17.1429	8.57143
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+H	17.9015	17.1429	12.4371
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+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/pre/box.xyz
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/pre/box.xyz	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,1031 @@
+1029
+	Created by molecuilder for select-atoms-molecules test
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+O	17.1429	11.4286	9.07571
+H	17.9015	11.4286	9.58
+H	17.9015	11.4286	8.57143
+O	17.1429	11.4286	11.9329
+H	17.9015	11.4286	12.4371
+H	17.9015	11.4286	11.4286
+O	17.1429	11.4286	14.79
+H	17.9015	11.4286	15.2943
+H	17.9015	11.4286	14.2857
+O	17.1429	11.4286	17.6471
+H	17.9015	11.4286	18.1514
+H	17.9015	11.4286	17.1429
+O	17.1429	14.2857	0.504284
+H	17.9015	14.2857	1.00857
+H	17.9015	14.2857	0
+O	17.1429	14.2857	3.36143
+H	17.9015	14.2857	3.86571
+H	17.9015	14.2857	2.85714
+O	17.1429	14.2857	6.21857
+H	17.9015	14.2857	6.72285
+H	17.9015	14.2857	5.71429
+O	17.1429	14.2857	9.07571
+H	17.9015	14.2857	9.58
+H	17.9015	14.2857	8.57143
+O	17.1429	14.2857	11.9329
+H	17.9015	14.2857	12.4371
+H	17.9015	14.2857	11.4286
+O	17.1429	14.2857	14.79
+H	17.9015	14.2857	15.2943
+H	17.9015	14.2857	14.2857
+O	17.1429	14.2857	17.6471
+H	17.9015	14.2857	18.1514
+H	17.9015	14.2857	17.1429
+O	17.1429	17.1429	0.504284
+H	17.9015	17.1429	1.00857
+H	17.9015	17.1429	0
+O	17.1429	17.1429	3.36143
+H	17.9015	17.1429	3.86571
+H	17.9015	17.1429	2.85714
+O	17.1429	17.1429	6.21857
+H	17.9015	17.1429	6.72285
+H	17.9015	17.1429	5.71429
+O	17.1429	17.1429	9.07571
+H	17.9015	17.1429	9.58
+H	17.9015	17.1429	8.57143
+O	17.1429	17.1429	11.9329
+H	17.9015	17.1429	12.4371
+H	17.9015	17.1429	11.4286
+O	17.1429	17.1429	14.79
+H	17.9015	17.1429	15.2943
+H	17.9015	17.1429	14.2857
+O	17.1429	17.1429	17.6471
+H	17.9015	17.1429	18.1514
+H	17.9015	17.1429	17.1429
Index: tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
+++ tests/regression/Selection/Molecules/MoleculeOfAtom/testsuite-selection-atoms-molecules.at	(revision b9bfa63421aae8bda04dea61800ff9fe25d337b5)
@@ -0,0 +1,31 @@
+### 6. (un)select molecule from atom selection
+
+AT_SETUP([Selection - Molecules by atom selection])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeOfAtom"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules -s water.xyz"
+mv water.xyz water_a.xyz
+check_command_output $srcpath $srcfile "empty.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo -s empty.xyz"
+check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s water.xyz"
+mv water.xyz water_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Unselection - Molecules by atom selection])
+AT_KEYWORDS([selection,molecule])
+# some variables before
+srcpath="Selection/Molecules/MoleculeOfAtom"
+srcfile=box.xyz
+m4_include(CheckCommand.sh)
+# the tests
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s water_missing.xyz"
+mv water_missing.xyz water_missing_a.xyz
+check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s box.xyz"
+check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s water_missing.xyz"
+mv water_missing.xyz water_missing_b.xyz
+AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
+AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-all-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-all-molecules.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,32 +1,0 @@
-### 1. (un)select all molecules
-
-
-AT_SETUP([Selection - All Molecules])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/1"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules -s box.xyz"
-mv box.xyz box_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --undo --redo -s box.xyz"
-mv box.xyz box_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' box_a.xyz box_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Unselection - All Molecules])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/1"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules -s empty.xyz"
-mv empty.xyz empty_a.xyz
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-all-molecules --undo -s box.xyz"
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --unselect-all-molecules --undo --redo -s empty.xyz"
-mv empty.xyz empty_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-clear-molecules.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-clear-molecules.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,16 +1,0 @@
-### 2. clear molecule selection
-
-AT_SETUP([Selection - clear])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/2"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection -s empty.xyz"
-mv empty.xyz empty_a.xyz
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --clear-molecule-selection --undo -s box.xyz"
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-all-molecules --clear-molecule-selection --undo --redo -s empty.xyz"
-mv empty.xyz empty_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-molecule-by-id.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-molecule-by-id.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,32 +1,0 @@
-### 4. (un)select molecules by id
-
-
-AT_SETUP([Selection - Molecule by id])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/4"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water_id5.xyz" "-I --select-molecule-by-id 5 -s water_id5.xyz"
-mv water_id5.xyz water_id5_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 5 --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "water_id5.xyz" "-I --select-molecule-by-id 5 --undo --redo -s water_id5.xyz"
-mv water_id5.xyz water_id5_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_id5_a.xyz water_id5_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Unselection - Molecule by id])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/4"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "id5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 -s id5_missing.xyz"
-mv id5_missing.xyz id5_missing_a.xyz
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 --undo -s box.xyz"
-check_command_output $srcpath $srcfile "id5_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-id 5 --undo --redo -s id5_missing.xyz"
-mv id5_missing.xyz id5_missing_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' id5_missing_a.xyz id5_missing_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-molecules-by-formula.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-molecules-by-formula.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,60 +1,0 @@
-### 3. (un)select molecules by formula
-
-
-AT_SETUP([Selection - Molecules by formula])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/3"
-srcfile=mix.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O -s water.xyz"
-mv water.xyz water_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula H2O --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-formula H2O --undo --redo -s water.xyz"
-mv water.xyz water_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
-
-check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) -s ethanol.xyz"
-mv ethanol.xyz ethanol_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "ethanol.xyz" "-I --select-molecule-by-formula C2H5(OH) --undo --redo -s ethanol.xyz"
-mv ethanol.xyz ethanol_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_a.xyz ethanol_b.xyz], 0, [ignore], [ignore])
-
-check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 -s benzene.xyz"
-mv benzene.xyz benzene_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-formula C6H6 --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "benzene.xyz" "-I --select-molecule-by-formula C6H6 --undo --redo -s benzene.xyz"
-mv benzene.xyz benzene_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_a.xyz benzene_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Unselection - Molecules by formula])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/3"
-srcfile=mix.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O -s water_missing.xyz"
-mv water_missing.xyz water_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula H2O --undo --redo -s water_missing.xyz"
-mv water_missing.xyz water_missing_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
-
-check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) -s ethanol_missing.xyz"
-mv ethanol_missing.xyz ethanol_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "ethanol_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C2H5(OH) --undo --redo -s ethanol_missing.xyz"
-mv ethanol_missing.xyz ethanol_missing_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' ethanol_missing_a.xyz ethanol_missing_b.xyz], 0, [ignore], [ignore])
-
-check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 -s benzene_missing.xyz"
-mv benzene_missing.xyz benzene_missing_a.xyz
-check_command_output $srcpath $srcfile "mix.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo -s mix.xyz"
-check_command_output $srcpath $srcfile "benzene_missing.xyz" "-I --select-all-molecules --unselect-molecule-by-formula C6H6 --undo --redo -s benzene_missing.xyz"
-mv benzene_missing.xyz benzene_missing_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' benzene_missing_a.xyz benzene_missing_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-molecules-by-name.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-molecules-by-name.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,31 +1,0 @@
-### 5. (un)select molecule by name
-
-AT_SETUP([Selection - Molecules by name])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/5"
-srcfile=test.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecule-by-name water -s water.xyz"
-mv water.xyz water_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecule-by-name water --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-id 1 --select-molecule-by-name water --undo --redo -s water.xyz"
-mv water.xyz water_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Unselection - Molecules by name])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/5"
-srcfile=test.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-name water -s empty.xyz"
-mv empty.xyz empty_a.xyz
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-name water --undo -s water.xyz"
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-molecule-by-id 1 --change-molname \"water\" --unselect-molecule-by-name water --undo --redo -s empty.xyz"
-mv empty.xyz empty_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' empty_a.xyz empty_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
Index: tests/regression/Selection/Molecules/testsuite-selection-molecules-of-atoms.at
===================================================================
--- tests/regression/Selection/Molecules/testsuite-selection-molecules-of-atoms.at	(revision c77ac834b1961f9274456206890fd358c78dcd5b)
+++ 	(revision )
@@ -1,31 +1,0 @@
-### 6. (un)select molecule from atom selection
-
-AT_SETUP([Selection - Molecules by atom selection])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/6"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules -s water.xyz"
-mv water.xyz water_a.xyz
-check_command_output $srcpath $srcfile "empty.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo -s empty.xyz"
-check_command_output $srcpath $srcfile "water.xyz" "-I --select-atom-by-id 0 --select-atoms-molecules --undo --redo -s water.xyz"
-mv water.xyz water_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_a.xyz water_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
-
-AT_SETUP([Unselection - Molecules by atom selection])
-AT_KEYWORDS([selection,molecule])
-# some variables before
-srcpath="Selection/Molecules/6"
-srcfile=box.xyz
-m4_include(CheckCommand.sh)
-# the tests
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules -s water_missing.xyz"
-mv water_missing.xyz water_missing_a.xyz
-check_command_output $srcpath $srcfile "box.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo -s box.xyz"
-check_command_output $srcpath $srcfile "water_missing.xyz" "-I --select-all-molecules --select-atom-by-id 0 --unselect-atoms-molecules --undo --redo -s water_missing.xyz"
-mv water_missing.xyz water_missing_b.xyz
-AT_CHECK([diff -I '.*Created by molecuilder.*' water_missing_a.xyz water_missing_b.xyz], 0, [ignore], [ignore])
-AT_CLEANUP
