Changeset c1fc22

Timestamp:

Aug 29, 2008, 10:39:17 AM (16 years ago)

Author:

Frederik Heber <heber@…>

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, 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:

3dcd14

Parents:

6b8b57

Message:

config::SaveMPQC() included in headers and used in OutputConfigForListOfFragments() and cleaned up the path&filename creation

Location:

src

Files:

• moleculelist.cpp (modified) (4 diffs)
• molecules.hpp (modified) (1 diff)

src/moleculelist.cpp

@@ -419 +419 @@
     outputFragment.clear();
 
+    // list atoms in fragment for debugging
     *out << Verbose(2) << "Contained atoms: ";
     Walker = ListOfMolecules[i]->start;
@@ -426 +427 @@
     }
     *out << endl;
-    // prepare output of config file
-    sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
-    outputFragment.open(FragmentName, ios::out);
-    //strcpy(PathBackup, configuration->configpath);
-    sprintf(FragmentName, "%s/%s%s/", PathBackup, FRAGMENTPREFIX, FragmentNumber);
     
     // center on edge
@@ -448 +444 @@
     
     // change path in config
+    //strcpy(PathBackup, configuration->configpath);
+    sprintf(FragmentName, "%s/%s%s/", PathBackup, FRAGMENTPREFIX, FragmentNumber);
     configuration->SetDefaultPath(FragmentName);
+    
+    // and save as config
+    sprintf(FragmentName, "%s/%s%s.conf", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
+    outputFragment.open(FragmentName, ios::out);
     *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter-1 << " as config ...";
     if ((intermediateResult = configuration->Save(&outputFragment, ListOfMolecules[i]->elemente, ListOfMolecules[i])))
@@ -454 +456 @@
     else
       *out << " failed." << endl;
+
     // restore old config
     configuration->SetDefaultPath(PathBackup);
-    
+
+    result = result && intermediateResult;
+    outputFragment.close();
+    outputFragment.clear();
+
+    // and save as mpqc input file
+    sprintf(FragmentName, "%s/%s%s.in", configuration->configpath, FRAGMENTPREFIX, FragmentNumber);
+    outputFragment.open(FragmentName, ios::out);
+    *out << Verbose(2) << "Saving bond fragment No. " << FragmentNumber << "/" << FragmentCounter-1 << " as mpqc input ...";
+    if ((intermediateResult = configuration->SaveMPQC(&outputFragment, ListOfMolecules[i])))
+      *out << " done." << endl;
+    else
+      *out << " failed." << endl;
+       
     result = result && intermediateResult;
     outputFragment.close();

src/molecules.hpp

@@ -424 +424 @@
   void RetrieveConfigPathAndName(string filename);
   bool Save(ofstream *file, periodentafel *periode, molecule *mol) const;
+  bool SaveMPQC(ofstream *file, molecule *mol) const;
   void Edit(molecule *mol);
   bool GetIsAngstroem() const;