Changeset b5ecd9

Timestamp:

Apr 29, 2008, 7:04:59 AM (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:

3c1dfb

Parents:

2910e0

Message:

configname is also stored in config structure, GetDefaultPath by config::configpath replaced

This stores fragment and affiliated files in same dir as the config, regardless of therein contained paths and is safer and makes the tests work.

Location:

src

Files:

• config.cpp (modified) (6 diffs)
• moleculelist.cpp (modified) (3 diffs)
• molecules.cpp (modified) (2 diffs)
• molecules.hpp (modified) (2 diffs)

src/config.cpp

@@ -17 +17 @@
   pseudopotpath = (char *) MallocString(sizeof(char)*255,"config constructor: mainname");
   configpath = (char *) MallocString(sizeof(char)*255,"config constructor: mainname");
+  configname = (char *) MallocString(sizeof(char)*255,"config constructor: mainname");
   strcpy(mainname,"pcp");
   strcpy(defaultpath,"not specified");
@@ -88 +89 @@
   Free((void **)&pseudopotpath, "config::~config: *pseudopotpath");
   Free((void **)&configpath, "config::~config: *configpath");
+  Free((void **)&configname, "config::~config: *configname");
 };
 
@@ -406 +408 @@
  * \param *filename config file string
  */
-void config::RetrieveConfigPath(char *filename)
+void config::RetrieveConfigPathAndName(char *filename)
 {
+  char *ptr = NULL;
   int last = -1;
   for(int i=0;i<255;i++) {
@@ -417 +420 @@
   if (last == -1) { // no path in front, set to local directory.
     strcpy(configpath, "./");
+    ptr = filename;
   } else {
     strncpy(configpath, filename, last+1);
+    ptr = &filename[last+1];
     if (last < 254)
       configpath[last+1]='\0';
   }
-  cout << "Found configpath: " << configpath << ", dir slash was found at " << last << "." << endl;
+  strcpy(configname, ptr);
+  cout << "Found configpath: " << configpath << ", dir slash was found at " << last << ", config name is " << configname << "." << endl;
 };
 
@@ -438 +444 @@
     return;
   }
-  RetrieveConfigPath(filename);
+  RetrieveConfigPathAndName(filename);
   // ParseParameters
   
@@ -669 +675 @@
     return;
   }
-  RetrieveConfigPath(filename);
+  RetrieveConfigPathAndName(filename);
   // ParseParameters
   

src/moleculelist.cpp

@@ -319 +319 @@
   for(int i=0;i<NumberOfMolecules;i++) {
     //if (TEList[i] != 0) {
-      strcpy(PathBackup, configuration->GetDefaultPath());
+      strcpy(PathBackup, configuration->configpath);
 
       // scan all atoms in the current molecule for their fathers and write each vertex index to forces file
@@ -349 +349 @@
       sprintf(FragmentName, "%s/%s%s.conf", PathBackup, prefix, FragmentNumber);
       outputFragment.open(FragmentName, ios::out);
-      strcpy(PathBackup, configuration->GetDefaultPath());
+      strcpy(PathBackup, configuration->configpath);
       sprintf(FragmentName, "%s/%s%s/", PathBackup, prefix, FragmentNumber);
       
@@ -383 +383 @@
     }
 
-  strcpy(PathBackup, configuration->GetDefaultPath());
+  strcpy(PathBackup, configuration->configpath);
   // open file for the total energy factor
   sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, TEFACTORSFILE);

src/molecules.cpp

@@ -2093 +2093 @@
     status = false;
   }
-  status = status && CheckAdjacencyFileAgainstMolecule(out, configuration->GetDefaultPath(), ListOfAtoms); 
+  status = status && CheckAdjacencyFileAgainstMolecule(out, configuration->configpath, ListOfAtoms); 
   if (status) {  // NULL entries in ListOfAtoms contain NonMatches
-    status = status && ParseKeySetFile(out, configuration->GetDefaultPath(), ListOfAtoms, FragmentList, configuration->GetIsAngstroem());
+    status = status && ParseKeySetFile(out, configuration->configpath, ListOfAtoms, FragmentList, configuration->GetIsAngstroem());
   }
   Free((void **)&ListOfAtoms, "molecule::FragmentMolecule - **ListOfAtoms");
@@ -2102 +2102 @@
   if (!status) {
     // === store Adjacency file ===
-    StoreAdjacencyToFile(out, configuration->GetDefaultPath());
+    StoreAdjacencyToFile(out, configuration->configpath);
 
     // === first perform a DFS analysis to gather info on cyclic structure and a list of disconnected subgraphs ===

src/molecules.hpp

@@ -613 +613 @@
     int ProcPEPsi;
     char *configpath;
+    char *configname;
     
     private:
@@ -678 +679 @@
   void Load(char *filename, periodentafel *periode, molecule *mol);
   void LoadOld(char *filename, periodentafel *periode, molecule *mol);
-  void RetrieveConfigPath(char *filename);
+  void RetrieveConfigPathAndName(char *filename);
   bool Save(ofstream *file, periodentafel *periode, molecule *mol) const;
   void Edit(molecule *mol);