source: tests/GuiChecks/Potential/FitPotential/testsuite-potential-fit-potential.at@ dd6c07

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since dd6c07 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 8.1 KB
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1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2013 University of Bonn
4# Copyright (C) 2013 Frederik Heber
5#
6# This program is free software: you can redistribute it and/or modify
7# it under the terms of the GNU General Public License as published by
8# the Free Software Foundation, either version 3 of the License, or
9# (at your option) any later version.
10#
11# This program is distributed in the hope that it will be useful,
12# but WITHOUT ANY WARRANTY; without even the implied warranty of
13# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14# GNU General Public License for more details.
15#
16# You should have received a copy of the GNU General Public License
17# along with this program. If not, see <http://www.gnu.org/licenses/>.
18#
19### fit some potentials
20
21AT_SETUP([Potential - Fit morse potential to water])
22AT_KEYWORDS([potential parse-homologies fit-potential morse])
23AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
24
25file=length_homology.dat
26AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
27AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
28AT_CHECK([../../molecuilder \
29 --parse-homologies $file \
30 --set-random-number-engine "lagged_fibonacci607" \
31 --random-number-engine-parameters "seed=1;" \
32 --set-random-number-distribution "uniform_real" \
33 --random-number-distribution-parameters "min=0;max=1;" \
34 --fit-potential \
35 --potential-type "morse" \
36 --potential-charges 8 1 \
37 --fragment-charges 1 8 1 \
38 --set-threshold 1e-6 \
39 --save-potentials length.potentials], 0, [stdout], [ignore])
40# check that L_2 error is below 1e-6
41# check parameters to printed precision
42AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.27.*,.*equilibrium_distance=1.78.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
43
44AT_CLEANUP
45
46AT_SETUP([Potential - Fit harmonic potential to water])
47AT_KEYWORDS([potential parse-homologies fit-potential harmonic])
48AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
49
50file=harmonic_homology.dat
51AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
52AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
53AT_CHECK([../../molecuilder \
54 --parse-homologies $file \
55 --set-random-number-engine "lagged_fibonacci607" \
56 --random-number-engine-parameters "seed=1;" \
57 --set-random-number-distribution "uniform_real" \
58 --random-number-distribution-parameters "min=0;max=1;" \
59 --fit-potential \
60 --potential-type "harmonic_bond" \
61 --potential-charges 8 1 \
62 --fragment-charges 1 8 1 \
63 --set-threshold 1e-6 \
64 --save-potentials harmonic.potentials], 0, [stdout], [ignore])
65# check that L_2 error is below 1e-6
66# check parameters to printed precision
67AT_CHECK([grep "harmonic_bond:.*particle_type1=8,.*particle_type2=1,.*spring_constant=0.29.*,.*equilibrium_distance=1.8.*;" harmonic.potentials], 0, [ignore], [ignore])
68
69AT_CLEANUP
70
71AT_SETUP([Potential - Fit harmonic_angle potential to water])
72AT_KEYWORDS([potential parse-homologies fit-potential harmonic_angle])
73AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
74
75file=angle_homology.dat
76AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
77AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
78AT_CHECK([../../molecuilder \
79 --parse-homologies $file \
80 --set-random-number-engine "lagged_fibonacci607" \
81 --random-number-engine-parameters "seed=1;" \
82 --set-random-number-distribution "uniform_real" \
83 --random-number-distribution-parameters "min=0;max=1;" \
84 --fit-potential \
85 --potential-type "harmonic_angle" \
86 --potential-charges 1 8 1 \
87 --fragment-charges 1 8 1 \
88 --set-threshold 1e-6 \
89 --save-potentials angle.potentials], 0, [stdout], [ignore])
90# check that L_2 error is below 1e-6
91# check parameters to printed precision
92AT_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.10.*,.*equilibrium_distance=-0.27.*;" angle.potentials], 0, [ignore], [ignore])
93
94AT_CLEANUP
95
96AT_SETUP([Potential - Fit torsion potential to butane])
97AT_KEYWORDS([potential parse-homologies fit-potential torsion])
98AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
99
100file=torsion_homology.dat
101AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
102AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
103AT_CHECK([../../molecuilder \
104 --parse-homologies $file \
105 --set-random-number-engine "lagged_fibonacci607" \
106 --random-number-engine-parameters "seed=1;" \
107 --set-random-number-distribution "uniform_real" \
108 --random-number-distribution-parameters "min=0;max=1;" \
109 --fit-potential \
110 --potential-type "torsion" \
111 --potential-charges 6 6 6 6 \
112 --fragment-charges 6 6 6 6 1 1 1 1 1 1 1 1 1 1 \
113 --set-threshold 2e-10 \
114 --save-potentials torsion.potentials], 0, [stdout], [ignore])
115# check that L_2 error is below 9e-12 ... just 2e-10 otherwise test takes tooo long
116AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=.*,.*equilibrium_distance=.*;" torsion.potentials], 0, [ignore], [ignore])
117#AT_CHECK([grep "torsion:.*particle_type1=6,.*particle_type2=6,.*particle_type3=6,.*particle_type4=6,.*spring_constant=0.001.*,.*equilibrium_distance=0.99.*;" torsion.potentials], 0, [ignore], [ignore])
118
119AT_CLEANUP
120
121AT_SETUP([Potential - Fit improper potential to ammonia])
122AT_KEYWORDS([potential parse-homologies fit-potential improper])
123AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
124
125file=improper_homology.dat
126AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
127AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
128AT_CHECK([../../molecuilder \
129 --parse-homologies $file \
130 --set-random-number-engine "lagged_fibonacci607" \
131 --random-number-engine-parameters "seed=1;" \
132 --set-random-number-distribution "uniform_real" \
133 --random-number-distribution-parameters "min=0;max=1;" \
134 --fit-potential \
135 --potential-type "improper" \
136 --potential-charges 1 7 1 1 \
137 --fragment-charges 7 1 1 1 \
138 --set-threshold 3e-4 \
139 --save-potentials improper.potentials], 0, [stdout], [ignore])
140# check that L_2 error is below 3e-4
141# check parameters to printed precision
142AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=.*,.*equilibrium_distance=.*;" improper.potentials], 0, [ignore], [ignore])
143#AT_CHECK([grep "improper:.*particle_type1=1,.*particle_type2=7,.*particle_type3=1,.*particle_type4=1,.*spring_constant=1.02.*,.*equilibrium_distance=0.85.*;" improper.potentials], 0, [ignore], [ignore])
144
145AT_CLEANUP
146
147AT_SETUP([Potential - Fit LJ potential to argon])
148AT_KEYWORDS([potential parse-homologies fit-potential lennardjones])
149AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
150
151file=lj_homology.dat
152AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
153AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
154AT_CHECK([../../molecuilder \
155 --parse-homologies $file \
156 --set-random-number-engine "lagged_fibonacci607" \
157 --random-number-engine-parameters "seed=5;" \
158 --set-random-number-distribution "uniform_real" \
159 --random-number-distribution-parameters "min=0;max=1;" \
160 --fit-potential \
161 --potential-type "lennardjones" \
162 --potential-charges 18 18 \
163 --fragment-charges 18 18 \
164 --set-threshold 7e-9 \
165 --save-potentials lj.potentials], 0, [stdout], [ignore])
166# check that L_2 error is below 7e-11 ... just 7e-9 otherwise test takes too long
167# check parameters to printed precision
168AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=.*,.*sigma=.*;" lj.potentials], 0, [ignore], [ignore])
169#AT_CHECK([grep "lennardjones:.*particle_type1=18,.*particle_type2=18,.*epsilon=1.*e-05,.*sigma=8.2.*;" lj.potentials], 0, [ignore], [ignore])
170
171AT_CLEANUP
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