Index: tests/Tesselations/putrescine/1.5/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/1.5/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,62 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=18, E=40, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--1.44 0.14 0.04 3
--1.82 1.58 0.34 10
--3.32 1.74 0.64 10
--4.02 2.68 -0.34 3
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 2
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 3
--1.2621 1.9127 1.1903 3
--3.4106 2.166 1.6173 3
--3.785 0.778 0.5832 3
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 2
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-7 8 10
-7 10 11
-8 9 10
-9 10 14
-1 8 9
-1 2 9
-2 9 12
-1 2 12
-3 9 12
-3 4 12
-4 12 13
-4 13 14
-4 9 14
-3 4 9
-1 7 8
-1 7 12
-7 11 12
-3 10 11
-3 4 11
-4 11 15
-3 4 14
-3 10 14
-4 14 15
-14 15 17
-15 17 18
-15 16 18
-11 15 16
-6 16 18
-5 6 16
-5 13 16
-5 6 13
-6 17 18
-6 13 17
-13 14 17
-4 13 16
-3 4 13
-3 12 13
-3 4 16
-3 11 16
-3 11 12
Index: tests/Tesselations/putrescine/2.5/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/2.5/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 1
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 1
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 7
-6 7 11
-7 11 12
-11 12 14
-11 13 14
-10 11 13
-6 10 11
-5 6 10
-4 5 6
-7 8 12
-8 9 12
-2 9 12
-2 12 14
-3 7 8
-1 3 8
-1 3 4
-1 5 8
-1 4 5
-5 8 9
-5 9 10
-2 9 13
-9 10 13
-2 13 14
Index: tests/Tesselations/putrescine/2/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/2/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 1
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 1
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 7
-6 7 11
-7 11 12
-11 12 14
-11 13 14
-10 11 13
-6 10 11
-5 6 10
-4 5 6
-1 4 5
-1 5 8
-1 3 8
-3 7 8
-1 3 4
-5 8 9
-5 9 10
-7 8 12
-8 9 12
-2 9 12
-2 12 14
-2 9 13
-9 10 13
-2 13 14
Index: tests/Tesselations/putrescine/25/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/25/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 0
--5.36 2.98 0.12 0
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 0
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 0
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 11
-3 7 11
-7 11 12
-11 12 14
-6 11 13
-11 13 14
-6 10 13
-5 6 10
-4 5 6
-7 8 12
-3 7 8
-8 9 12
-9 12 14
-2 9 14
-2 9 13
-2 13 14
-9 10 13
-5 9 10
-5 8 9
-4 5 8
-1 4 8
-1 3 8
-1 3 4
Index: tests/Tesselations/putrescine/3.5/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/3.5/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 1
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 1
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 7
-6 7 11
-7 11 12
-11 12 14
-11 13 14
-10 11 13
-6 10 11
-5 6 10
-4 5 6
-7 8 12
-8 9 12
-3 7 8
-2 9 12
-2 12 14
-1 3 8
-1 3 4
-1 5 8
-1 4 5
-5 8 9
-5 9 10
-9 10 13
-2 9 13
-2 13 14
Index: tests/Tesselations/putrescine/3/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/3/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 1
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 1
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 7
-6 7 11
-7 11 12
-11 12 14
-11 13 14
-10 11 13
-6 10 11
-5 6 10
-4 5 6
-7 8 12
-8 9 12
-2 9 12
-2 12 14
-3 7 8
-1 3 8
-1 3 4
-1 5 8
-1 4 5
-5 8 9
-5 9 10
-9 10 13
-2 9 13
-2 13 14
Index: tests/Tesselations/putrescine/4/NonConvexEnvelope-putrescine.dat
===================================================================
--- tests/Tesselations/putrescine/4/NonConvexEnvelope-putrescine.dat	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,42 +1,0 @@
-TITLE = "3D CONVEX SHELL"
-VARIABLES = "X" "Y" "Z" "U"
-ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
-0 0 0 1
--5.36 2.98 0.12 1
-0.3728 0.5922 -0.7144 0
-0.2371 -0.9511 -0.198 0
--1.8305 -0.4915 0.8105 1
--1.8489 -0.1433 -0.9073 1
--1.5967 2.1641 -0.5283 1
--1.2621 1.9127 1.1903 0
--3.4106 2.166 1.6173 0
--3.785 0.778 0.5832 1
--4.0792 2.2039 -1.2964 1
--3.4614 3.5894 -0.4167 1
--5.8857 2.1323 0.1908 0
--5.8057 3.5953 -0.5302 0
-
-3 4 6
-3 6 7
-6 7 11
-7 11 12
-11 12 14
-11 13 14
-10 11 13
-6 10 11
-5 6 10
-4 5 6
-7 8 12
-8 9 12
-3 7 8
-2 9 12
-2 12 14
-1 3 8
-1 3 4
-1 5 8
-1 4 5
-5 8 9
-5 9 10
-9 10 13
-2 9 13
-2 13 14
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-1.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,62 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=18, E=40, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-1.44 0.14 0.04 3
+-1.82 1.58 0.34 10
+-3.32 1.74 0.64 10
+-4.02 2.68 -0.34 3
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 2
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 3
+-1.2621 1.9127 1.1903 3
+-3.4106 2.166 1.6173 3
+-3.785 0.778 0.5832 3
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 2
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+7 8 10
+7 10 11
+8 9 10
+9 10 14
+1 8 9
+1 2 9
+2 9 12
+1 2 12
+3 9 12
+3 4 12
+4 12 13
+4 13 14
+4 9 14
+3 4 9
+1 7 8
+1 7 12
+7 11 12
+3 10 11
+3 4 11
+4 11 15
+3 4 14
+3 10 14
+4 14 15
+14 15 17
+15 17 18
+15 16 18
+11 15 16
+6 16 18
+5 6 16
+5 13 16
+5 6 13
+6 17 18
+6 13 17
+13 14 17
+4 13 16
+3 4 13
+3 12 13
+3 4 16
+3 11 16
+3 11 12
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 1
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 1
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 7
+6 7 11
+7 11 12
+11 12 14
+11 13 14
+10 11 13
+6 10 11
+5 6 10
+4 5 6
+7 8 12
+8 9 12
+2 9 12
+2 12 14
+3 7 8
+1 3 8
+1 3 4
+1 5 8
+1 4 5
+5 8 9
+5 9 10
+2 9 13
+9 10 13
+2 13 14
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-2.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 1
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 1
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 7
+6 7 11
+7 11 12
+11 12 14
+11 13 14
+10 11 13
+6 10 11
+5 6 10
+4 5 6
+1 4 5
+1 5 8
+1 3 8
+3 7 8
+1 3 4
+5 8 9
+5 9 10
+7 8 12
+8 9 12
+2 9 12
+2 12 14
+2 9 13
+9 10 13
+2 13 14
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-25.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 0
+-5.36 2.98 0.12 0
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 0
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 0
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 11
+3 7 11
+7 11 12
+11 12 14
+6 11 13
+11 13 14
+6 10 13
+5 6 10
+4 5 6
+7 8 12
+3 7 8
+8 9 12
+9 12 14
+2 9 14
+2 9 13
+2 13 14
+9 10 13
+5 9 10
+5 8 9
+4 5 8
+1 4 8
+1 3 8
+1 3 4
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.5.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 1
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 1
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 7
+6 7 11
+7 11 12
+11 12 14
+11 13 14
+10 11 13
+6 10 11
+5 6 10
+4 5 6
+7 8 12
+8 9 12
+3 7 8
+2 9 12
+2 12 14
+1 3 8
+1 3 4
+1 5 8
+1 4 5
+5 8 9
+5 9 10
+9 10 13
+2 9 13
+2 13 14
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-3.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 1
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 1
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 7
+6 7 11
+7 11 12
+11 12 14
+11 13 14
+10 11 13
+6 10 11
+5 6 10
+4 5 6
+7 8 12
+8 9 12
+2 9 12
+2 12 14
+3 7 8
+1 3 8
+1 3 4
+1 5 8
+1 4 5
+5 8 9
+5 9 10
+9 10 13
+2 9 13
+2 13 14
Index: tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-4.dat
===================================================================
--- tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-4.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/post/NonConvexEnvelope-putrescine-4.dat	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,42 @@
+TITLE = "3D CONVEX SHELL"
+VARIABLES = "X" "Y" "Z" "U"
+ZONE T="putrescine", N=14, E=24, DATAPACKING=POINT, ZONETYPE=FETRIANGLE
+0 0 0 1
+-5.36 2.98 0.12 1
+0.3728 0.5922 -0.7144 0
+0.2371 -0.9511 -0.198 0
+-1.8305 -0.4915 0.8105 1
+-1.8489 -0.1433 -0.9073 1
+-1.5967 2.1641 -0.5283 1
+-1.2621 1.9127 1.1903 0
+-3.4106 2.166 1.6173 0
+-3.785 0.778 0.5832 1
+-4.0792 2.2039 -1.2964 1
+-3.4614 3.5894 -0.4167 1
+-5.8857 2.1323 0.1908 0
+-5.8057 3.5953 -0.5302 0
+
+3 4 6
+3 6 7
+6 7 11
+7 11 12
+11 12 14
+11 13 14
+10 11 13
+6 10 11
+5 6 10
+4 5 6
+7 8 12
+8 9 12
+3 7 8
+2 9 12
+2 12 14
+1 3 8
+1 3 4
+1 5 8
+1 4 5
+5 8 9
+5 9 10
+9 10 13
+2 9 13
+2 13 14
Index: tests/Tesselations/putrescine/pre/putrescine.xyz
===================================================================
--- tests/Tesselations/putrescine/pre/putrescine.xyz	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/pre/putrescine.xyz	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,20 @@
+18
+NCI NSC 60545 NSC60545 1,4-butanediamine
+N    0.0000    0.0000    0.0000
+C   -1.4400    0.1400    0.0400
+C   -1.8200    1.5800    0.3400
+C   -3.3200    1.7400    0.6400
+C   -4.0200    2.6800   -0.3400
+N   -5.3600    2.9800    0.1200
+H    0.3728    0.5922   -0.7144
+H    0.2371   -0.9511   -0.1980
+H   -1.8305   -0.4915    0.8105
+H   -1.8489   -0.1433   -0.9073
+H   -1.5967    2.1641   -0.5283
+H   -1.2621    1.9127    1.1903
+H   -3.4106    2.1660    1.6173
+H   -3.7850    0.7780    0.5832
+H   -4.0792    2.2039   -1.2964
+H   -3.4614    3.5894   -0.4167
+H   -5.8857    2.1323    0.1908
+H   -5.8057    3.5953   -0.5302
Index: tests/Tesselations/putrescine/putrescine.xyz
===================================================================
--- tests/Tesselations/putrescine/putrescine.xyz	(revision bdedb126fe1a1073239174c61698ac3e49dc53b1)
+++ 	(revision )
@@ -1,20 +1,0 @@
-18
-NCI NSC 60545 NSC60545 1,4-butanediamine
-N    0.0000    0.0000    0.0000
-C   -1.4400    0.1400    0.0400
-C   -1.8200    1.5800    0.3400
-C   -3.3200    1.7400    0.6400
-C   -4.0200    2.6800   -0.3400
-N   -5.3600    2.9800    0.1200
-H    0.3728    0.5922   -0.7144
-H    0.2371   -0.9511   -0.1980
-H   -1.8305   -0.4915    0.8105
-H   -1.8489   -0.1433   -0.9073
-H   -1.5967    2.1641   -0.5283
-H   -1.2621    1.9127    1.1903
-H   -3.4106    2.1660    1.6173
-H   -3.7850    0.7780    0.5832
-H   -4.0792    2.2039   -1.2964
-H   -3.4614    3.5894   -0.4167
-H   -5.8857    2.1323    0.1908
-H   -5.8057    3.5953   -0.5302
Index: tests/Tesselations/putrescine/testsuite-putrescine.at
===================================================================
--- tests/Tesselations/putrescine/testsuite-putrescine.at	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
+++ tests/Tesselations/putrescine/testsuite-putrescine.at	(revision a85f4542482b1c8da1342c3250ec1e4dbcab52f1)
@@ -0,0 +1,23 @@
+### putrescine
+
+AT_SETUP([Tesselations - putrescine])
+AT_KEYWORDS([tesselation non-convex-envelope])
+
+mol=putrescine
+
+file=${mol}.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0)
+
+for RADIUS in  1.5 2 2.5 3 3.5 4 25; do
+	output=NonConvexEnvelope-${mol}-${RADIUS}.dat
+	AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 -N ${RADIUS} --nonconvex-file $output], 0, [stdout], [stderr])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" ${abs_top_srcdir}/${AUTOTEST_PATH}/${mol}/post/$output | sort -n >reference-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([grep -E "^[0-9]* [0-9]* [0-9]*$" $output | sort -n >new-triangles.dat], 0, [ignore], [ignore])
+	AT_CHECK([diff reference-triangles.dat new-triangles.dat], 0, [ignore], [ignore])
+done
+
+AT_CLEANUP
+
+
+
