SAVE.step.h

#ifndef STEP_H
#define STEP_H

#include "mdapi/mdtypes.h"
#include "random/random.h"

#ifdef __cplusplus
extern "C" {
#endif

#define STEP_FAIL   (-1)

#define STEP_TRUE   (1)

#define STEP_FALSE  (0)

  typedef struct StepParam_tag {
    unsigned long random_seed;
    double timestep;
    void *force_object;
    int32 (*force_compute)(void *force_object, MD_Dvec *force, MD_Dvec *pos);
    MD_Atom *atom;
    int32 natoms;
    int32 ndegfreedom;
  } StepParam;


  typedef struct StepSystem_tag {
    double kinetic_energy;
    double temperature;
    MD_Dvec *force;
    MD_Dvec *vel;
    MD_Dvec *pos;
    int32 is_force_valid;
  } StepSystem;


  typedef struct Step_tag {
    Random random;          /* random number generator */
    double tempkonst;       /* constant needed to compute temperature */
    StepParam *param;       /* shallow copy of user StepParam object */
    double *scal_inv_mass;  /* compute array of scaled inverse mass,
                               for efficiency */
  } Step;


  int step_init(Step *, StepParam *param);


  int step_compute(Step *, StepSystem *sys, int32 numsteps);


  int step_find_reductions(Step *, StepSystem *sys);


  int step_set_random_velocities(Step *, StepSystem *sys, double init_temp);


  int step_remove_com_motion(Step *, StepSystem *sys);


  void step_done(Step *);

#ifdef __cplusplus
}
#endif

#endif /* STEP_H */

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