10 #ifndef IMPISD_MOLECULAR_DYNAMICS_MOVER_H
11 #define IMPISD_MOLECULAR_DYNAMICS_MOVER_H
13 #include <IMP/isd/isd_config.h>
18 IMPISD_BEGIN_NAMESPACE
31 unsigned get_number_of_md_steps()
const {
return nsteps_;}
32 void set_number_of_md_steps(
unsigned nsteps) {nsteps_=nsteps;}
39 void save_coordinates();
40 void do_move(
Float f);
41 void reset_coordinates();
44 IMP::internal::OwnerPointer<MolecularDynamics> md_;
46 std::vector<std::vector<double> > coordinates_;
47 std::vector<std::vector<double> > velocities_;