Changeset a8aadf6 for src

Timestamp:

Sep 5, 2008, 5:09:39 PM (17 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:

d1fc7f

Parents:

ed060e

Message:

SaveConfig() now also stores an MPQC input file.

MoleculeListClass::OutputConfigForListOfFragments() did this already, but it was missing for SaveConfig(). We do the same regarding filenames and output, only we call config::SaveMPQC().

File:

• src/builder.cpp (modified) (2 diffs)

src/builder.cpp

@@ -686 +686 @@
       output.open(DEFAULTCONFIG, ios::trunc);
     }
+  cout << Verbose(0) << "Saving of config file ";
   if (configuration->Save(&output, periode, mol))
-    cout << Verbose(0) << "Saving of config file successful." << endl;
+    cout << "successful." << endl;
   else
-    cout << Verbose(0) << "Saving of config file failed." << endl;
+    cout << "failed." << endl;
   output.close();
   output.clear();
+  
   // and save to xyz file
   if (ConfigFileName != NULL) {
@@ -703 +705 @@
     output.open(filename, ios::trunc);
   } 
+  cout << Verbose(0) << "Saving of XYZ file ";
   if (mol->MDSteps <= 1) {
     if (mol->OutputXYZ(&output))
-      cout << Verbose(0) << "Saving of XYZ file successful." << endl;
+      cout << "successful." << endl;
     else
-      cout << Verbose(0) << "Saving of XYZ file failed." << endl;
+      cout << "failed." << endl;
   } else {
     if (mol->OutputTrajectoriesXYZ(&output))
-      cout << Verbose(0) << "Saving of XYZ file successful." << endl;
+      cout << "successful." << endl;
     else
-      cout << Verbose(0) << "Saving of XYZ file failed." << endl;
+      cout << "failed." << endl;
   }
+  output.close();
+  output.clear();
+  
+  // and save as MPQC configuration
+  if (ConfigFileName != NULL) {
+    strcpy(filename, ConfigFileName);
+    strcat(filename, ".in");
+    output.open(filename, ios::trunc);
+  }
+  if (output == NULL) {
+    strcpy(filename,"main_pcp_linux");
+    strcat(filename, ".in");
+    output.open(filename, ios::trunc);
+  } 
+  cout << Verbose(0) << "Saving as mpqc input ";
+  if (configuration->SaveMPQC(&output, mol))
+    cout << "done." << endl;
+  else
+    cout << "failed." << endl;
   output.close();
   output.clear();