BALL 1.5.0
Loading...
Searching...
No Matches
Namespaces | Functions
atomicContactEnergy.h File Reference
#include <BALL/common.h>

Go to the source code of this file.

Namespaces

namespace  BALL
 

Functions

BALL_EXPORT double BALL::calculateACE (const AtomContainer &atom_container, const string &type_filename="energy/ACE_types.dat", const string &parameter_filename="energy/ACE_parameters.dat")