Changes in src/Parser/XyzParser.cpp [d74077:dddbfe]

File:

• src/Parser/XyzParser.cpp (modified) (5 diffs)

src/Parser/XyzParser.cpp

@@ -8 +8 @@
 #include "Helpers/MemDebug.hpp"
 
+#include "Helpers/Log.hpp"
+#include "Helpers/Verbose.hpp"
 #include "XyzParser.hpp"
 #include "World.hpp"
 #include "atom.hpp"
+#include "molecule.hpp"
 #include "element.hpp"
 #include "periodentafel.hpp"
@@ -35 +38 @@
  */
 void XyzParser::load(istream* file) {
-  atom* newAtom;
+  atom* newAtom = NULL;
+  molecule* newmol = NULL;
   int numberOfAtoms;
   char commentBuffer[512], type[3];
-  double tmp;
 
   // the first line tells number of atoms, the second line is always a comment
@@ -45 +48 @@
   comment = commentBuffer;
 
+  newmol = World::getInstance().createMolecule();
+  newmol->ActiveFlag = true;
+  World::getInstance().getMolecules()->insert(newmol);
   for (int i = 0; i < numberOfAtoms; i++) {
     newAtom = World::getInstance().createAtom();
-    *file >> type;
-    for (int j=0;j<NDIM;j++) {
-      *file >> tmp;
-      newAtom->set(j, tmp);
-    }
+    *file >> type >> ws >> newAtom->x[0] >> ws >> newAtom->x[1] >> ws >> newAtom->x[2];
     newAtom->setType(World::getInstance().getPeriode()->FindElement(type));
+    newmol->AddAtom(newAtom);
   }
 }
@@ -62 +65 @@
  */
 void XyzParser::save(ostream* file) {
+  DoLog(0) && (Log() << Verbose(0) << "Saving changes to xyz." << std::endl);
   if (comment == "") {
     time_t now = time((time_t *)NULL);   // Get the system time and put it into 'now' as 'calender time'
@@ -77 +81 @@
   vector<atom*> atoms = World::getInstance().getAllAtoms();
   for(vector<atom*>::iterator it = atoms.begin(); it != atoms.end(); it++) {
-    *file << noshowpoint << (*it)->getType()->symbol << "\t" << (*it)->at(0) << "\t" << (*it)->at(1) << "\t" << (*it)->at(2) << endl;
+    *file << noshowpoint << (*it)->getType()->symbol << "\t" << (*it)->x[0] << "\t" << (*it)->x[1] << "\t" << (*it)->x[2] << endl;
   }
 }