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Step_t Struct Reference

Time stepping class. More...

#include <step_defn.h>

List of all members.

Public Attributes

StepParamparam
StepSystemsystem
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


Detailed Description

Time stepping class.

Members should be treated as private.


The documentation for this struct was generated from the following file:
Generated on Thu Feb 7 18:11:42 2008 for MDX by  doxygen 1.3.9.1