Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
| Line | |
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| 1 |
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| 2 | #include <math/symmetry/pointgrp.h>
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| 3 | #include <math/symmetry/corrtab.h>
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| 4 |
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| 5 | using namespace sc;
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| 6 |
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| 7 | main(int argc, char *argv[])
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| 8 | {
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| 9 | Ref<PointGroup> pg = new PointGroup(argv[1]);
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| 10 | Ref<PointGroup> pg2;
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| 11 | if (argc > 2) pg2 = new PointGroup(argv[2]);
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| 12 |
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| 13 | //pg.char_table().print();
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| 14 |
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| 15 | CharacterTable ct = pg->char_table();
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| 16 | CharacterTable ct2;
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| 17 | ct2=ct;
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| 18 |
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| 19 | ct.print();
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| 20 |
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| 21 | if (pg2.nonnull()) {
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| 22 | pg2->char_table().print();
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|---|
| 23 | if (argc <= 3) {
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| 24 | CorrelationTable corrtab(pg,pg2);
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| 25 | corrtab.print();
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| 26 | }
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| 27 | }
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| 28 |
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| 29 | // test given axis rearrangements
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| 30 | for (int i=3; i<argc; i++) {
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| 31 | pg2->symm_frame().zero();
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| 32 | for (int j=0; j<3; j++) {
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| 33 | if (argv[i][j] == 'x') pg2->symm_frame()(j,0) = 1.0;
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|---|
| 34 | else if (argv[i][j] == 'y') pg2->symm_frame()(j,1) = 1.0;
|
|---|
| 35 | else if (argv[i][j] == 'z') pg2->symm_frame()(j,2) = 1.0;
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| 36 | }
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| 37 | CorrelationTable corrtab(pg,pg2);
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|---|
| 38 | corrtab.print();
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|---|
| 39 | }
|
|---|
| 40 | }
|
|---|
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