#include <step_defn.h>
Public Attributes | |
StepParam * | param |
StepSystem * | system |
int32 | cleanup_vel |
int32 | cleanup_force |
int32 | doFixedAtoms |
int32 | doRigidWaters |
Random | random |
double | tempkonst |
double * | scal_inv_mass |
MD_Dvec * | half_vel |
char | errmsg [512] |
int(* | compute )(struct Step_t *, int32 numsteps) |
void(* | done )(struct Step_t *) |
int | orderk |
double * | sham |
MD_Dvec ** | dif_q |
MD_Dvec ** | dif_p |
double * | dif_beta |
double ** | Atab |
double ** | coef |
MD_Dvec * | old_f |
double | dt_tau |
double | twoke_bath |
double | twice_desired_ke |
double | nh_qmass |
double | dt_over_qmass |
double | xi |
double | eta |
double | twoke |
int32 | num_com |
int32 | num_dbond |
MD_Dvec * | pos_com |
MD_Dvec * | pos_dbond |
MD_Dvec * | vel_com |
MD_Dvec * | vel_dbond |
MD_Dvec * | f_com |
MD_Dvec * | f_dbond |
double * | mass_com |
double * | mass_dbond |
double * | scal_inv_mass_com |
double * | scal_inv_mass_dbond |
double | eta_com |
double | eta_dbond |
double | xi_com |
double | xi_dbond |
double | qmass_com |
double | qmass_dbond |
double | twice_desired_ke_com |
double | twice_desired_ke_dbond |
double | dt_over_qmass_com |
double | dt_over_qmass_dbond |
double | twoke_com |
double | twoke_dbond |
double | tempkonst_com |
double | tempkonst_dbond |
DrudeBond * | drudeBond |
int32 | num_drudeBond |
int32 * | nonPolarized |
int32 | num_nonPolarized |
int32 | is_drude |
double | u |
double | fdf |
MD_Dvec * | starting_position |
MD_Dvec * | search_direction |
MD_Dvec * | refpos |
double | o_mass |
double | h_mass |
double | ra |
double | rb |
double | rc |
Members should be treated as private.