#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.
1.3.9.1