source: tests/regression/Parser/testsuite-parser.at@ 4ff79c

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 Candidate_v1.7.0 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 4ff79c was 05e2ed, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: TremoloParser did not load/save imprData or torsion correctly.

  • this error was introduced when incorporating local-global-maps and conversions where this was not correctly done for the improper and torsion string:
    • conversion from local to global on load was present but went over all atoms, not just newly parsed ones. adapt.. now gets atom vector as param.
    • save did no global-local conversion. For this we generalized adaptIdDependentDataString() to get a function pointer converting ids.
  • TEST: We added a new regression test on this matter where a .data file with impropers is loaded and stored.
  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[6253ed]1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
[f2230e]18AT_BANNER([MoleCuilder - Parser])
19
20
21# parsing mpqc
[520f93]22m4_include([Parser/Mpqc/testsuite-parser-mpqc-empty.at])
23m4_include([Parser/Mpqc/testsuite-parser-mpqc-load.at])
[c0e28c]24m4_include([Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at])
[520f93]25m4_include([Parser/Mpqc/testsuite-parser-mpqc-save.at])
[f2230e]26
[41d023]27# set mpqc basis, theory and maxiter
28m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc.at])
[770ec6]29m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-none.at])
[41d023]30m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-basis.at])
31m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-maxiterations.at])
32m4_include([Parser/SetParameters/Mpqc/testsuite-parser-set-parameters-mpqc-theory.at])
33
[f2230e]34# parsing pcp
[520f93]35m4_include([Parser/Pcp/testsuite-parser-pcp-empty.at])
36m4_include([Parser/Pcp/testsuite-parser-pcp-load.at])
[c0e28c]37m4_include([Parser/Pcp/testsuite-parser-pcp-load-multiply.at])
[e69c87]38m4_include([Parser/Pcp/testsuite-parser-pcp-multiple-timesteps.at])
[520f93]39m4_include([Parser/Pcp/testsuite-parser-pcp-save.at])
[f2230e]40
41# parsing pdb
[520f93]42m4_include([Parser/Pdb/testsuite-parser-pdb-empty.at])
43m4_include([Parser/Pdb/testsuite-parser-pdb-load.at])
[c0e28c]44m4_include([Parser/Pdb/testsuite-parser-pdb-load-multiply.at])
[e69c87]45m4_include([Parser/Pdb/testsuite-parser-pdb-multiple-timesteps.at])
[520f93]46m4_include([Parser/Pdb/testsuite-parser-pdb-save.at])
[e69c87]47m4_include([Parser/Pdb/testsuite-parser-pdb-with-conects.at])
[5fa2ba]48
[41d023]49# set psi3 wavefunction
[13510b]50m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-reference.at])
[41d023]51m4_include([Parser/SetParameters/Psi3/testsuite-parser-set-parameters-psi3-wavefunction.at])
52
[473237]53# bugfix checks
[8990879]54m4_include([Parser/Pdb/testsuite-parser-pdb-capital_letters_element.at])
[473237]55m4_include([Parser/Pdb/testsuite-parser-pdb-CONECTs_empty_space.at])
[5fa2ba]56m4_include([Parser/Pdb/testsuite-parser-pdb-load-various.at])
[f2230e]57
[c0e28c]58# parsing psi3
[752bb4]59m4_include([Parser/Psi3/testsuite-parser-psi3-empty.at])
60m4_include([Parser/Psi3/testsuite-parser-psi3-load.at])
[c0e28c]61m4_include([Parser/Psi3/testsuite-parser-psi3-load-multiply.at])
[752bb4]62m4_include([Parser/Psi3/testsuite-parser-psi3-save.at])
63
[f2230e]64# parsing tremolo
[520f93]65m4_include([Parser/Tremolo/testsuite-parser-tremolo-empty.at])
[05e2ed]66m4_include([Parser/Tremolo/testsuite-parser-tremolo-improper.at])
[520f93]67m4_include([Parser/Tremolo/testsuite-parser-tremolo-load.at])
[c0e28c]68m4_include([Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at])
[520f93]69m4_include([Parser/Tremolo/testsuite-parser-tremolo-save.at])
[5b0581]70m4_include([Parser/Tremolo/testsuite-parser-tremolo-save-unique_usedfields.at])
[f2230e]71
[4217e7]72# parsing tremolo with .potentials
73m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials.at])
[520f93]74m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-load.at])
75m4_include([Parser/Tremolo-Potentials/testsuite-parser-tremolo-potentials-save.at])
[4217e7]76
[81c980b]77# setting tremolo's atomdata line
78m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-setatomdata.at])
[ca331c]79m4_include([Parser/Tremolo-SetAtomdata/testsuite-parser-tremolo-resetatomdata.at])
[81c980b]80
[531f27]81# writing and exttypes file
82m4_include([Parser/Tremolo-Exttypes/testsuite-parser-tremolo-save-selected-atoms-as-exttypes.at])
83
[f2230e]84# parsing xyz
[520f93]85m4_include([Parser/Xyz/testsuite-parser-xyz-empty.at])
86m4_include([Parser/Xyz/testsuite-parser-xyz-load.at])
[c0e28c]87m4_include([Parser/Xyz/testsuite-parser-xyz-load-multiply.at])
[259887]88m4_include([Parser/Xyz/testsuite-parser-xyz-load-various.at])
[e69c87]89m4_include([Parser/Xyz/testsuite-parser-xyz-multiple-timesteps.at])
[520f93]90m4_include([Parser/Xyz/testsuite-parser-xyz-save.at])
[f2230e]91
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