Changeset 10f641

Timestamp:

Apr 28, 2008, 11:36:11 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:

140e34

Parents:

b0a0c3

Message:

All filenames (const char *) have been transferred to defs.hpp

Filenames have been transformed into #define's into order to centralise these values. Parser.hpp had these already and they were streamlined to match defs.hpp (which is now included in parser.hpp)

Location:

src

Files:

• defs.hpp (modified) (1 diff)
• moleculelist.cpp (modified) (2 diffs)
• molecules.cpp (modified) (3 diffs)
• parser.cpp (modified) (8 diffs)
• parser.hpp (modified) (1 diff)
• periodentafel.cpp (modified) (5 diffs)

src/defs.hpp

@@ -37 +37 @@
 enum value_type { string_type, double_type, int_type, row_int, row_double, grid, lower_trigrid, upper_trigrid}; 
 
+// various standard filenames
+#define KEYSETFILE "KeySets.dat"
+#define ADJACENCYFILE "Adjacency.dat"
+#define TEFACTORSFILE "TE-Factors.dat"
+#define FORCESFILE "Forces-Factors.dat"
+#define FRAGMENTPREFIX "BondFragment"
+#define STANDARDCONFIG "unknown.conf"
+#define STANDARDELEMENTSDB "elements.db"
+#define STANDARDVALENCEDB "valence.db"
+#define STANDARDORBITALDB "orbitals.db"
+#define STANDARDHBONDDISTANCEDB "Hbonddistance.db"
+#define STANDARDHBONDANGLEDB "Hbondangle.db"
+
 
 #endif /*DEFS_HPP_*/

src/moleculelist.cpp

@@ -385 +385 @@
   strcpy(PathBackup, configuration->GetDefaultPath());
   // open file for the total energy factor
-  sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "TE-Factors.dat");
+  sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, TEFACTORSFILE);
   output.open(TEFilename, ios::out);
   // output TEList (later to file AtomicTEList.dat)
@@ -402 +402 @@
   
   // open file for the force factors
-  sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, "Forces-Factors.dat");
+  sprintf(TEFilename, "%s/%s%s", PathBackup, prefix, FORCESFILE);
   output.open(TEFilename, ios::out);
   //cout << Verbose(1) << "Final AtomicForcesList: ";

src/molecules.cpp

@@ -1895 +1895 @@
   cout << Verbose(1) << "Parsing the KeySet file ... ";
   // open file and read
-  sprintf(filename, "%s/%s%s", path, "BondFragment", "KeySets.dat");
+  sprintf(filename, "%s/%s%s", path, FRAGMENTPREFIX, KEYSETFILE);
   KeySetFile.open(filename);
   if (KeySetFile != NULL) {
@@ -1944 +1944 @@
   bool status = true;
 
-  sprintf(filename, "%s/%s%s", path, "BondFragment", "Adjacency.dat");
+  sprintf(filename, "%s/%s%s", path, FRAGMENTPREFIX, ADJACENCYFILE);
   AdjacencyFile.open(filename);
   cout << Verbose(1) << "Saving adjacency list ... ";
@@ -1979 +1979 @@
   bool status = true;
   
-  sprintf(filename, "%s/%s%s", path, "BondFragment", "Adjacency.dat");
+  sprintf(filename, "%s/%s%s", path, FRAGMENTPREFIX, ADJACENCYFILE);
   File.open(filename);
   *out << Verbose(1) << "Looking at bond structure stored in adjacency file and comparing to present one ...";

src/parser.cpp

@@ -43 +43 @@
   stringstream line;
 
-  line << argv[1] << FactorsFile;
+  line << argv[1] << FRAGMENTPREFIX << TEFACTORSFILE;
   return FilePresent(line.str().c_str());
 };
@@ -106 +106 @@
   // count the number of matrices
   MatrixCounter = -1; // we count one too much
-  line << name << FactorsFile;
+  line << name << FRAGMENTPREFIX << TEFACTORSFILE;
   input.open(line.str().c_str(), ios::in);
   if (input == NULL) {
@@ -127 +127 @@
     FragmentNumber = FixedDigitNumber(MatrixCounter, i);
     if (i != MatrixCounter)  
-      line << name << FragmentPrefix << FragmentNumber << "/" << prefix << suffix;
+      line << name << FRAGMENTPREFIX << FragmentNumber << "/" << prefix << suffix;
     else
       line << name << prefix << suffix;
@@ -329 +329 @@
     stringstream line;
     FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    line << name << FragmentPrefix << FragmentNumber << "/" << prefix;
+    line << name << FRAGMENTPREFIX << FragmentNumber << "/" << prefix;
     Free((void **)&FragmentNumber, "*FragmentNumber");
     output.open(line.str().c_str(), ios::out);
@@ -424 +424 @@
   cout << "Parsing force indices." << endl;
   Indices = (int **) Malloc(sizeof(int *)*(MatrixCounter+1), "ForceMatrix::ParseIndices: **Indices");
-  line << name << ForcesFile;
+  line << name << FRAGMENTPREFIX << FORCESFILE;
   input.open(line.str().c_str(), ios::in);
   //cout << "Opening " << line.str() << " ... "  << input << endl;
@@ -439 +439 @@
     Indices[i] = (int *) Malloc(sizeof(int)*RowCounter[i], "ForceMatrix::ParseIndices: *Indices[]");
     FragmentNumber = FixedDigitNumber(MatrixCounter, i);
-    cout << FragmentPrefix << FragmentNumber << "[" << RowCounter[i] << "]:";
+    cout << FRAGMENTPREFIX << FragmentNumber << "[" << RowCounter[i] << "]:";
     Free((void **)&FragmentNumber, "ForceMatrix::ParseIndices: *FragmentNumber");
     for(int j=0;(j<RowCounter[i]) && (!line.eof());j++) {
@@ -521 +521 @@
   cout << "Parsing key sets." << endl;
   KeySets = (int **) Malloc(sizeof(int *)*FragmentCounter, "KeySetsContainer::ParseKeySets: **KeySets");
-  line << name << KeySetsFile;
+  line << name << FRAGMENTPREFIX << KEYSETFILE;
   input.open(line.str().c_str(), ios::in);
   if (input == NULL) {
@@ -535 +535 @@
     KeySets[i] = (int *) Malloc(sizeof(int)*AtomCounter[i], "KeySetsContainer::ParseKeySets: *KeySets[]");
     FragmentNumber = FixedDigitNumber(FragmentCounter, i);
-    cout << FragmentPrefix << FragmentNumber << "[" << AtomCounter[i] << "]:";
+    cout << FRAGMENTPREFIX << FragmentNumber << "[" << AtomCounter[i] << "]:";
     Free((void **)&FragmentNumber, "KeySetsContainer::ParseKeySets: *FragmentNumber");
     input.getline(filename, 1023);

src/parser.hpp

@@ -18 +18 @@
 // ======================================= DEFINES ==========================================
 
-#define FactorsFile "BondFragmentTE-Factors.dat"
-#define ForcesFile "BondFragmentForces-Factors.dat"
-#define KeySetsFile "BondFragmentKeySets.dat"
-#define FragmentPrefix "BondFragment"
 #define EnergySuffix ".energy.all"
 #define ForcesSuffix ".forces.all"

src/periodentafel.cpp

@@ -171 +171 @@
   // fill elements DB
   if (filename == NULL)
-    infile.open("elements.db");
+    infile.open(STANDARDELEMENTSDB);
   else
     infile.open(filename);
@@ -210 +210 @@
 
   // fill valence DB per element
-  infile.open("valence.db");
+  infile.open(STANDARDVALENCEDB);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -225 +225 @@
 
   // fill valence DB per element
-  infile.open("orbitals.db");
+  infile.open(STANDARDORBITALDB);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -240 +240 @@
   
   // fill H-BondDistance DB per element
-  infile.open("Hbonddistance.db");
+  infile.open(STANDARDHBONDDISTANCEDB);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -258 +258 @@
   
   // fill H-BondAngle DB per element
-  infile.open("Hbondangle.db");
+  infile.open(STANDARDHBONDANGLEDB);
   if (infile != NULL) {
     while (!infile.eof()) {