unsigned short cACC[],unsigned short cTC[],
rvec x[],rvec xprime[],rvec v[],
rvec f[],matrix M,
- bool bNH,bool bPR)
+ gmx_bool bNH,gmx_bool bPR)
{
double imass,w_dt;
int gf=0,ga=0,gt=0;
unsigned short ptype[],
unsigned short cFREEZE[],unsigned short cACC[],
rvec v[],rvec f[],
- bool bExtended, real veta, real alpha)
+ gmx_bool bExtended, real veta, real alpha)
{
double imass,w_dt;
int gf=0,ga=0,gt=0;
unsigned short ptype[],
unsigned short cFREEZE[],
rvec x[],rvec xprime[],rvec v[],
- rvec f[],bool bExtended, real veta, real alpha)
+ rvec f[],gmx_bool bExtended, real veta, real alpha)
{
double imass,w_dt;
int gf=0;
rvec x[],rvec xprime[],rvec v[],
rvec f[],matrix M,matrix box,real
cos_accel,real vcos,
- bool bNH,bool bPR)
+ gmx_bool bNH,gmx_bool bPR)
{
double imass,w_dt;
int gt=0;
}
}
-static void do_update_sd2(gmx_stochd_t *sd,bool bInitStep,
+static void do_update_sd2(gmx_stochd_t *sd,gmx_bool bInitStep,
int start,int homenr,
rvec accel[],ivec nFreeze[],
real invmass[],unsigned short ptype[],
rvec x[],rvec xprime[],rvec v[],rvec f[],
rvec sd_X[],
int ngtc,real tau_t[],real ref_t[],
- bool bFirstHalf)
+ gmx_bool bFirstHalf)
{
gmx_sd_const_t *sdc;
gmx_sd_sigma_t *sig;
}
static void calc_ke_part_normal(rvec v[], t_grpopts *opts,t_mdatoms *md,
- gmx_ekindata_t *ekind,t_nrnb *nrnb,bool bEkinAveVel,
- bool bSaveEkinOld)
+ gmx_ekindata_t *ekind,t_nrnb *nrnb,gmx_bool bEkinAveVel,
+ gmx_bool bSaveEkinOld)
{
int start=md->start,homenr=md->homenr;
int g,d,n,m,ga=0,gt=0;
static void calc_ke_part_visc(matrix box,rvec x[],rvec v[],
t_grpopts *opts,t_mdatoms *md,
gmx_ekindata_t *ekind,
- t_nrnb *nrnb, bool bEkinAveVel, bool bSaveEkinOld)
+ t_nrnb *nrnb, gmx_bool bEkinAveVel, gmx_bool bSaveEkinOld)
{
int start=md->start,homenr=md->homenr;
int g,d,n,m,gt=0;
}
void calc_ke_part(t_state *state,t_grpopts *opts,t_mdatoms *md,
- gmx_ekindata_t *ekind,t_nrnb *nrnb, bool bEkinAveVel, bool bSaveEkinOld)
+ gmx_ekindata_t *ekind,t_nrnb *nrnb, gmx_bool bEkinAveVel, gmx_bool bSaveEkinOld)
{
if (ekind->cosacc.cos_accel == 0)
{
t_mdatoms *md)
{
- bool bTCouple=FALSE;
+ gmx_bool bTCouple=FALSE;
real dttc;
int i,start,end,homenr;
matrix M,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep)
+ gmx_bool bInitStep)
{
- bool bPCouple=FALSE;
+ gmx_bool bPCouple=FALSE;
real dtpc=0;
int i;
gmx_wallcycle_t wcycle,
gmx_update_t upd,
gmx_constr_t constr,
- bool bInitStep,
- bool bFirstHalf,
- bool bCalcVir,
+ gmx_bool bInitStep,
+ gmx_bool bFirstHalf,
+ gmx_bool bCalcVir,
real vetanew)
{
- bool bExtended,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE,bDoConstr=FALSE;
+ gmx_bool bExtended,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE,bDoConstr=FALSE;
double dt;
real dt_1;
int start,homenr,nrend,i,n,m,g,d;
t_nrnb *nrnb,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep,
- bool bFirstHalf)
+ gmx_bool bInitStep,
+ gmx_bool bFirstHalf)
{
- bool bExtended,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE;
+ gmx_bool bExtended,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE;
double dt;
real dt_1;
int start,homenr,nrend,i,n,m,g;
t_mdatoms *md,
t_state *state,
rvec *f, /* forces on home particles */
- bool bDoLR,
+ gmx_bool bDoLR,
rvec *f_lr,
t_fcdata *fcd,
gmx_ekindata_t *ekind,
matrix M,
gmx_wallcycle_t wcycle,
gmx_update_t upd,
- bool bInitStep,
+ gmx_bool bInitStep,
int UpdatePart,
t_commrec *cr, /* these shouldn't be here -- need to think about it */
t_nrnb *nrnb,
gmx_constr_t constr,
t_idef *idef)
{
- bool bExtended,bNH,bPR,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE;
+ gmx_bool bExtended,bNH,bPR,bTrotter,bLastStep,bLog=FALSE,bEner=FALSE;
double dt,alpha;
real *imass,*imassin;
rvec *force;