Changeset 04b6f9 for src/config.cpp

Timestamp:

Jan 27, 2010, 2:36:09 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

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, 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:

2ededc2

Parents:

1ca488f (diff), 244a84 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge commit 'heber/Analysis_PairCorrelation' into MenuRefactoring

Conflicts:

molecuilder/src/unittests/Makefile.am

File:

• src/config.cpp (modified) (9 diffs)

src/config.cpp

@@ -6 +6 @@
 
 #include <stdio.h>
+#include <cstring>
 
 #include "atom.hpp"
@@ -27 +28 @@
     char number1[8];
     char number2[8];
-    char *dummy1, *dummy2;
+    const char *dummy1, *dummy2;
     //Log() << Verbose(0) << s1 << "  " << s2 << endl;
     dummy1 = strchr(s1, '_')+sizeof(char)*5;  // go just after "Ion_Type"
@@ -1789 +1790 @@
   mol->SetNameFromFilename(ConfigFileName);
 
-  if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
+  if (!strcmp(configpath, GetDefaultPath())) {
     eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
   }
@@ -1800 +1801 @@
     strcpy(filename,"main_pcp_linux");
   Log() << Verbose(0) << "Saving as pdb input ";
-  if (configuration->SavePDB(filename, molecules))
+  if (SavePDB(filename, molecules))
     Log() << Verbose(0) << "done." << endl;
   else
@@ -1811 +1812 @@
     strcpy(filename,"main_pcp_linux");
   Log() << Verbose(0) << "Saving as tremolo data input ";
-  if (configuration->SaveTREMOLO(filename, molecules))
+  if (SaveTREMOLO(filename, molecules))
     Log() << Verbose(0) << "done." << endl;
   else
@@ -1836 +1837 @@
   Log() << Verbose(0) << "Storing configuration ... " << endl;
   // get correct valence orbitals
-  mol->CalculateOrbitals(*configuration);
-  configuration->InitMaxMinStopStep = configuration->MaxMinStopStep = configuration->MaxPsiDouble;
+  mol->CalculateOrbitals(*this);
+  InitMaxMinStopStep = MaxMinStopStep = MaxPsiDouble;
   if (ConfigFileName != NULL) { // test the file name
     strcpy(filename, ConfigFileName);
     output.open(filename, ios::trunc);
-  } else if (strlen(configuration->configname) != 0) {
-    strcpy(filename, configuration->configname);
-    output.open(configuration->configname, ios::trunc);
+  } else if (strlen(configname) != 0) {
+    strcpy(filename, configname);
+    output.open(configname, ios::trunc);
     } else {
       strcpy(filename, DEFAULTCONFIG);
@@ -1851 +1852 @@
   output.clear();
   Log() << Verbose(0) << "Saving of config file ";
-  if (configuration->Save(filename, periode, mol))
+  if (Save(filename, periode, mol))
     Log() << Verbose(0) << "successful." << endl;
   else
@@ -1888 +1889 @@
     strcpy(filename,"main_pcp_linux");
   Log() << Verbose(0) << "Saving as mpqc input ";
-  if (configuration->SaveMPQC(filename, mol))
+  if (SaveMPQC(filename, mol))
     Log() << Verbose(0) << "done." << endl;
   else
     Log() << Verbose(0) << "failed." << endl;
 
-  if (!strcmp(configuration->configpath, configuration->GetDefaultPath())) {
+  if (!strcmp(configpath, GetDefaultPath())) {
     eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
   }
@@ -2247 +2248 @@
               }
               line++;
-            } while (dummy1 != NULL && (dummy1[0] == '#') || (dummy1[0] == '\n'));
+            } while ((dummy1 != NULL) && ((dummy1[0] == '#') || (dummy1[0] == '\n')));
             dummy = dummy1;
           } else { // simple int, strings or doubles start in the same line