Changes in src/config.cpp [29812d:f66195]

File:

• src/config.cpp (modified) (5 diffs)

src/config.cpp

@@ -5 +5 @@
  */
 
+#include "atom.hpp"
 #include "config.hpp"
+#include "element.hpp"
 #include "memoryallocator.hpp"
+#include "molecule.hpp"
+#include "periodentafel.hpp"
 
 /******************************** Functions for class ConfigFileBuffer **********************/
@@ -964 +968 @@
 
             // check size of vectors
-            if (mol->Trajectories[neues].R.size() <= (unsigned int)(repetition)) {
+            if (neues->Trajectory.R.size() <= (unsigned int)(repetition)) {
               //cout << "Increasing size for trajectory array of " << keyword << " to " << (repetition+10) << "." << endl;
-              mol->Trajectories[neues].R.resize(repetition+10);
-              mol->Trajectories[neues].U.resize(repetition+10);
-              mol->Trajectories[neues].F.resize(repetition+10);
+              neues->Trajectory.R.resize(repetition+10);
+              neues->Trajectory.U.resize(repetition+10);
+              neues->Trajectory.F.resize(repetition+10);
             }
 
             // put into trajectories list
             for (int d=0;d<NDIM;d++)
-              mol->Trajectories[neues].R.at(repetition).x[d] = neues->x.x[d];
+              neues->Trajectory.R.at(repetition).x[d] = neues->x.x[d];
 
             // parse velocities if present
@@ -983 +987 @@
               neues->v.x[2] = 0.;
             for (int d=0;d<NDIM;d++)
-              mol->Trajectories[neues].U.at(repetition).x[d] = neues->v.x[d];
+              neues->Trajectory.U.at(repetition).x[d] = neues->v.x[d];
 
             // parse forces if present
@@ -993 +997 @@
               value[2] = 0.;
             for (int d=0;d<NDIM;d++)
-              mol->Trajectories[neues].F.at(repetition).x[d] = value[d];
+              neues->Trajectory.F.at(repetition).x[d] = value[d];
 
   //            cout << "Parsed position of step " << (repetition) << ": (";
   //            for (int d=0;d<NDIM;d++)
-  //              cout << mol->Trajectories[neues].R.at(repetition).x[d] << " ";          // next step
+  //              cout << neues->Trajectory.R.at(repetition).x[d] << " ";          // next step
   //            cout << ")\t(";
   //            for (int d=0;d<NDIM;d++)
-  //              cout << mol->Trajectories[neues].U.at(repetition).x[d] << " ";          // next step
+  //              cout << neues->Trajectory.U.at(repetition).x[d] << " ";          // next step
   //            cout << ")\t(";
   //            for (int d=0;d<NDIM;d++)
-  //              cout << mol->Trajectories[neues].F.at(repetition).x[d] << " ";          // next step
+  //              cout << neues->Trajectory.F.at(repetition).x[d] << " ";          // next step
   //            cout << ")" << endl;
           }
@@ -1011 +1015 @@
       repetition--;
       cout << "Found " << repetition << " trajectory steps." << endl;
-      mol->MDSteps = repetition;
+      if (repetition <= 1)  // if onyl one step, desactivate use of trajectories
+        mol->MDSteps = 0;
+      else
+        mol->MDSteps = repetition;
     } else {
       // find the maximum number of MD steps so that we may parse last one (Ion_Type1_1 must always be present, because is the first atom)