Changes in src/config.cpp [cbc5fb:49e1ae]

File:

• src/config.cpp (modified) (7 diffs)

src/config.cpp

@@ -8 +8 @@
 #include <cstring>
 
-#include "World.hpp"
 #include "atom.hpp"
 #include "bond.hpp"
@@ -733 +732 @@
             sprintf(keyword,"%s_%i",name, j+1);
             if (repetition == 0) {
-              neues = World::get()->createAtom();
+              neues = new atom();
               AtomList[i][j] = neues;
               LinearList[ FileBuffer->LineMapping[FileBuffer->CurrentLine] ] = neues;
@@ -812 +811 @@
           sprintf(keyword,"%s_%i",name, j+1);
           if (repetition == 0) {
-            neues = World::get()->createAtom();
+            neues = new atom();
             AtomList[i][j] = neues;
             LinearList[ FileBuffer->LineMapping[FileBuffer->CurrentLine] ] = neues;
@@ -851 +850 @@
 void config::Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList)
 {
-  molecule *mol = World::get()->createMolecule();
+  molecule *mol = new molecule(periode);
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
@@ -1089 +1088 @@
 void config::LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList)
 {
-  molecule *mol = World::get()->createMolecule();
+  molecule *mol = new molecule(periode);
   ifstream *file = new ifstream(filename);
   if (file == NULL) {
@@ -1288 +1287 @@
         }
         istringstream input2(zeile);
-        atom *neues = World::get()->createAtom();
+        atom *neues = new atom();
         input2 >> neues->x.x[0]; // x
         input2 >> neues->x.x[1]; // y
@@ -1778 +1777 @@
 };
 
-
-/** Tries given filename or standard on saving the config file.
- * \param *ConfigFileName name of file
- * \param *periode pointer to periodentafel structure with all the elements
- * \param *molecules list of molecules structure with all the atoms and coordinates
- */
-void config::SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules)
-{
-  char filename[MAXSTRINGSIZE];
-  ofstream output;
-  molecule *mol = World::get()->createMolecule();
-  mol->SetNameFromFilename(ConfigFileName);
-
-  if (!strcmp(configpath, GetDefaultPath())) {
-    eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
-  }
-
-
-  // first save as PDB data
-  if (ConfigFileName != NULL)
-    strcpy(filename, ConfigFileName);
-  if (output == NULL)
-    strcpy(filename,"main_pcp_linux");
-  Log() << Verbose(0) << "Saving as pdb input ";
-  if (SavePDB(filename, molecules))
-    Log() << Verbose(0) << "done." << endl;
-  else
-    Log() << Verbose(0) << "failed." << endl;
-
-  // then save as tremolo data file
-  if (ConfigFileName != NULL)
-    strcpy(filename, ConfigFileName);
-  if (output == NULL)
-    strcpy(filename,"main_pcp_linux");
-  Log() << Verbose(0) << "Saving as tremolo data input ";
-  if (SaveTREMOLO(filename, molecules))
-    Log() << Verbose(0) << "done." << endl;
-  else
-    Log() << Verbose(0) << "failed." << endl;
-
-  // translate each to its center and merge all molecules in MoleculeListClass into this molecule
-  int N = molecules->ListOfMolecules.size();
-  int *src = new int[N];
-  N=0;
-  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
-    src[N++] = (*ListRunner)->IndexNr;
-    (*ListRunner)->Translate(&(*ListRunner)->Center);
-  }
-  molecules->SimpleMultiAdd(mol, src, N);
-  delete[](src);
-
-  // ... and translate back
-  for (MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++) {
-    (*ListRunner)->Center.Scale(-1.);
-    (*ListRunner)->Translate(&(*ListRunner)->Center);
-    (*ListRunner)->Center.Scale(-1.);
-  }
-
-  Log() << Verbose(0) << "Storing configuration ... " << endl;
-  // get correct valence orbitals
-  mol->CalculateOrbitals(*this);
-  InitMaxMinStopStep = MaxMinStopStep = MaxPsiDouble;
-  if (ConfigFileName != NULL) { // test the file name
-    strcpy(filename, ConfigFileName);
-    output.open(filename, ios::trunc);
-  } else if (strlen(configname) != 0) {
-    strcpy(filename, configname);
-    output.open(configname, ios::trunc);
-    } else {
-      strcpy(filename, DEFAULTCONFIG);
-      output.open(DEFAULTCONFIG, ios::trunc);
-    }
-  output.close();
-  output.clear();
-  Log() << Verbose(0) << "Saving of config file ";
-  if (Save(filename, periode, mol))
-    Log() << Verbose(0) << "successful." << endl;
-  else
-    Log() << Verbose(0) << "failed." << endl;
-
-  // and save to xyz file
-  if (ConfigFileName != NULL) {
-    strcpy(filename, ConfigFileName);
-    strcat(filename, ".xyz");
-    output.open(filename, ios::trunc);
-  }
-  if (output == NULL) {
-    strcpy(filename,"main_pcp_linux");
-    strcat(filename, ".xyz");
-    output.open(filename, ios::trunc);
-  }
-  Log() << Verbose(0) << "Saving of XYZ file ";
-  if (mol->MDSteps <= 1) {
-    if (mol->OutputXYZ(&output))
-      Log() << Verbose(0) << "successful." << endl;
-    else
-      Log() << Verbose(0) << "failed." << endl;
-  } else {
-    if (mol->OutputTrajectoriesXYZ(&output))
-      Log() << Verbose(0) << "successful." << endl;
-    else
-      Log() << Verbose(0) << "failed." << endl;
-  }
-  output.close();
-  output.clear();
-
-  // and save as MPQC configuration
-  if (ConfigFileName != NULL)
-    strcpy(filename, ConfigFileName);
-  if (output == NULL)
-    strcpy(filename,"main_pcp_linux");
-  Log() << Verbose(0) << "Saving as mpqc input ";
-  if (SaveMPQC(filename, mol))
-    Log() << Verbose(0) << "done." << endl;
-  else
-    Log() << Verbose(0) << "failed." << endl;
-
-  if (!strcmp(configpath, GetDefaultPath())) {
-    eLog() << Verbose(2) << "config is found under different path then stated in config file::defaultpath!" << endl;
-  }
-
-  World::get()->destroyMolecule(mol);
-};
-
 /** Reads parameter from a parsed file.
  * The file is either parsed for a certain keyword or if null is given for