Changeset 1c6081 for src/datacreator.cpp
- Timestamp:
- Jul 9, 2009, 10:38:53 AM (17 years ago)
- Branches:
- 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, Candidate_v1.7.1, 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
- Children:
- 989bf6
- Parents:
- 70c333f
- File:
-
- 1 edited
-
src/datacreator.cpp (modified) (11 diffs)
Legend:
- Unmodified
- Added
- Removed
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src/datacreator.cpp
r70c333f r1c6081 54 54 * \return true if file was written successfully 55 55 */ 56 bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum)56 bool CreateDataEnergyOrder(class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum) 57 57 { 58 58 stringstream filename; … … 87 87 * \return true if file was written successfully 88 88 */ 89 bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum)89 bool CreateDataDeltaEnergyOrder(class EnergyMatrix &Energy, class EnergyMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum) 90 90 { 91 91 stringstream filename; … … 124 124 * \return true if file was written successfully 125 125 */ 126 bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum, void (*CreateForce)(class MatrixContainer &, int))126 bool CreateDataForcesOrder(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix,const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int)) 127 127 { 128 128 stringstream filename; … … 156 156 * \return true if file was written successfully 157 157 */ 158 bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum, void (*CreateForce)(class MatrixContainer &, int))158 bool CreateDataDeltaForcesOrder(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateForce)(class MatrixContainer &, int)) 159 159 { 160 160 stringstream filename; … … 188 188 * \return true if file was written successfully 189 189 */ 190 bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum)190 bool CreateDataDeltaForcesOrderPerAtom(class ForceMatrix &Force, class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum) 191 191 { 192 192 stringstream filename; … … 213 213 norm += Force.Matrix[Force.MatrixCounter][ j ][l+m]*Force.Matrix[Force.MatrixCounter][ j ][l+m]; 214 214 norm = sqrt(norm); 215 } 215 } 216 216 // if (norm < MYEPSILON) 217 217 output << scientific << Fragments.Matrix[Fragments.MatrixCounter][ j ][l] << "\t"; … … 235 235 * \return true if file was written successfully 236 236 */ 237 bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum)237 bool CreateDataForcesOrderPerAtom(class ForceMatrix &Fragments, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum) 238 238 { 239 239 stringstream filename; … … 264 264 /** Plot matrix vs. fragment. 265 265 */ 266 bool CreateDataFragment(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum, void (*CreateFragment)(class MatrixContainer &, int))266 bool CreateDataFragment(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragment)(class MatrixContainer &, int)) 267 267 { 268 268 stringstream filename; … … 329 329 /** Plot matrix vs. fragment. 330 330 */ 331 bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, c har *dir, char *prefix, char *msg,char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int))331 bool CreateDataFragmentOrder(class MatrixContainer &Fragment, class KeySetsContainer &KeySet, const char *dir, const char *prefix, const char *msg, const char *datum, void (*CreateFragmentOrder)(class MatrixContainer &, class KeySetsContainer &, int)) 332 332 { 333 333 stringstream filename; … … 649 649 { 650 650 stringstream line(Force.Header); 651 c har *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};651 const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"}; 652 652 string token; 653 653 … … 681 681 { 682 682 stringstream line(Force.Header); 683 c har *fillcolor[5] = {"black", "red", "blue", "green", "cyan"};683 const char *fillcolor[5] = {"black", "red", "blue", "green", "cyan"}; 684 684 string token; 685 685
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