Changeset 0a08df for molecuilder/src/molecules.hpp

Timestamp:

Aug 6, 2008, 8:59:06 AM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

8f8621

Parents:

e8dd4d

Message:

Scaffold of new function: VerletForceIntegration() - does MD step by parsing external forces file.

PCP is too slow and unnecessarily ECut-dependent. If we incorporate the Verlet integration into molecuilder, we get a much more complete "wrapper" package.

File:

• molecuilder/src/molecules.hpp (modified) (3 diffs)

molecuilder/src/molecules.hpp

@@ -20 +20 @@
 #include <set>
 #include <deque>
+#include <list>
 
 #include "helpers.hpp"
@@ -46 +47 @@
 {
   bool operator() (const KeySet SubgraphA, const KeySet SubgraphB) const;
+};
+
+struct Trajectory
+{
+  double R[3];  //!< position vector
+  double U[3];    //!< velocity vector
+  double F[3];    //!< last force vector
 };
 
@@ -219 +227 @@
         void PrincipalAxisSystem(ofstream *out, bool DoRotate);
         double VolumeOfConvexEnvelope(ofstream *out, bool IsAngstroem);
+        bool VerletForceIntegration(char *file, double delta_t);
         
   bool CheckBounds(const vector *x) const;
-  void GetAlignVector(struct lsq_params * par) const;
+  void GetAlignvector(struct lsq_params * par) const;
 
   /// Initialising routines in fragmentation