Index: tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at
===================================================================
--- tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at	(revision 50d49dca91aa5db281d312ca5ee0fbad52557a21)
+++ tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at	(revision 50d49dca91aa5db281d312ca5ee0fbad52557a21)
@@ -0,0 +1,37 @@
+#
+#    MoleCuilder - creates and alters molecular systems
+#    Copyright (C) 2013 Frederik Heber
+#
+#    This program is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+### fit particle charges
+
+# the potential has been generated by:
+# ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat
+
+AT_SETUP([Potential - Fit particle charges to water])
+AT_KEYWORDS([potential parse-homologies fit-partial-charges])
+AT_SKIP_IF([../../molecuilder --help fit-partial-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
+
+# homology file created with water.pdb and as follows:
+# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
+file=homology_grid.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPartialCharges/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-partial-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-partial-charges.py --session-type python], 0, [stdout], [ignore])
+AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-partial-charges.py >session-potential-fit-partial-charges_new.py], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilderguitest session-potential-fit-partial-charges_new.py], 0, [stdout], [ignore])
+# check that L_2 error is below 1e-6
+
+AT_CLEANUP
Index: tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at
===================================================================
--- tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at	(revision dd6c07d2c5d563c8e46c0a4b01a0de11563eb584)
+++ 	(revision )
@@ -1,37 +1,0 @@
-#
-#    MoleCuilder - creates and alters molecular systems
-#    Copyright (C) 2013 Frederik Heber
-#
-#    This program is free software: you can redistribute it and/or modify
-#    it under the terms of the GNU General Public License as published by
-#    the Free Software Foundation, either version 3 of the License, or
-#    (at your option) any later version.
-#
-#    This program is distributed in the hope that it will be useful,
-#    but WITHOUT ANY WARRANTY; without even the implied warranty of
-#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
-#    GNU General Public License for more details.
-#
-#    You should have received a copy of the GNU General Public License
-#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
-#
-### fit particle charges
-
-# the potential has been generated by:
-# ./molecuilder -i pre/water.pdb --center-in-box "8,0,8,0,0,8" --select-all-atoms --fragment-molecule BondFragment --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 4 --DoPrintDebug 1 --DoValenceOnly 0 --analyse-fragment-results --store-grids 1 --save-homologies homology_grid_4_full.dat
-
-AT_SETUP([Potential - Fit particle charges to water])
-AT_KEYWORDS([potential parse-homologies fit-particle-charges])
-AT_SKIP_IF([../../molecuilder --help fit-particle-charges; if test $? -eq 5; then /bin/true; else /bin/false; fi])
-
-# homology file created with water.pdb and as follows:
-# molecuilder -i water.pdb --select-all-atoms --fragment-molecule --distance 2 --order 1 --fragment-automation --server-address 127.0.0.1 --server-port 1026 --DoLongrange 1 --grid 5 --store-grids 1 --analyse-fragment-results --save-homologies homology_grid.dat
-file=homology_grid.dat
-AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitParticleCharges/pre/$file $file], 0)
-AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilder --dry-run --parse-homologies $file --fit-particle-charges --potential-file water.particles --fragment-charges 8 1 1 --radius 1.5 --no-dry-run --store-session session-potential-fit-particle-charges.py --session-type python], 0, [stdout], [ignore])
-AT_CHECK([grep -v "Command.*DryRun" session-potential-fit-particle-charges.py >session-potential-fit-particle-charges_new.py], 0, [ignore], [ignore])
-AT_CHECK([../../molecuilderguitest session-potential-fit-particle-charges_new.py], 0, [stdout], [ignore])
-# check that L_2 error is below 1e-6
-
-AT_CLEANUP
