Changeset 63443f for molecuilder

Timestamp:

Jul 27, 2009, 2:22:20 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

dd69cc

Parents:

a0fb02

git-author:

Frederik Heber <heber@…> (07/27/09 14:19:12)

git-committer:

Frederik Heber <heber@…> (07/27/09 14:22:20)

Message:

BUGFIX: config::Load() added atoms in wrong order, hence resulting in wrong names.

• config::Load() - int in LinearList should have been mapped not original one

File:

• molecuilder/src/config.cpp (modified) (5 diffs)

molecuilder/src/config.cpp

@@ -936 +936 @@
     map<int, atom *> AtomList[config::MaxTypes];
     map<int, atom *> LinearList;
+    atom *neues = NULL;
     if (!FastParsing) {
       // parse in trajectories
       bool status = true;
-      atom *neues = NULL;
       while (status) {
         cout << "Currently parsing MD step " << repetition << "." << endl;
@@ -949 +949 @@
               neues = new atom();
               AtomList[i][j] = neues;
-              LinearList[FileBuffer->CurrentLine] = neues;
+              LinearList[ FileBuffer->LineMapping[FileBuffer->CurrentLine] ] = neues;
               neues->type = elementhash[i]; // find element type
             } else
@@ -1005 +1005 @@
         }
         repetition++;
-      }
-      // put atoms into the molecule in their original order
-      for(map<int, atom*>::iterator runner = LinearList.begin(); runner != LinearList.end(); ++runner) {
-        mol->AddAtom(runner->second);
       }
       repetition--;
@@ -1026 +1022 @@
         for(int j=0;j<No[i];j++) {
           sprintf(keyword,"%s_%i",name, j+1);
-          atom *neues = new atom();
+          if (repetition == 0) {
+            neues = new atom();
+            AtomList[i][j] = neues;
+            LinearList[ FileBuffer->LineMapping[FileBuffer->CurrentLine] ] = neues;
+            neues->type = elementhash[i]; // find element type
+          } else
+            neues = AtomList[i][j];
           // then parse for each atom the coordinates as often as present
           ParseForParameter(verbose,FileBuffer, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition,critical);
@@ -1043 +1045 @@
         }
       }
+    }
+    // put atoms into the molecule in their original order
+    for(map<int, atom*>::iterator runner = LinearList.begin(); runner != LinearList.end(); ++runner) {
+      mol->AddAtom(runner->second);
     }
   }