//====================================================================
// Velocities
//====================================================================
//cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
//====================================================================
void VX_SMPL::sampl3DVelOneT(int natm, double* vx, double* vy,
double* vz,double* mass,double kT,
long* iseed,long* iseed2, double* qseed)
//===================================================================
{//begin routine
//===================================================================
// Sample unit gaussian
double *temp = new double[natm];
double *ptemp = temp-1;
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vx[i] = temp[i]; }
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vy[i] = temp[i]; }
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vz[i] = temp[i]; }
delete [] temp;
//===================================================================
// Apply the width
for(int i=0;i<natm;i++){
double width = sqrt(kT/mass[i]); //kT has boltz
vx[i] *= width;
vy[i] *= width;
vz[i] *= width;
}//endfor
//------------------------------------------------------------------
} //end routine
//====================================================================
//cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
//====================================================================
// Velocities of Atoms
//====================================================================
void VX_SMPL::sampl3DVelMultiT(int natm, Atom *atoms, double* t_ext,
long* iseed, long* iseed2, double* qseed)
//===================================================================
{//begin routine
//===================================================================
// Sample unit gaussian
double *temp = new double[natm];
double *ptemp = temp-1;
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){atoms[i].vx = temp[i];}
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){atoms[i].vy = temp[i];}
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){atoms[i].vz = temp[i];}
delete [] temp;
//===================================================================
// Apply the width
for(int i=0;i<natm;i++){
double start_temp = t_ext[i];
double width = sqrt(start_temp/(atoms[i].m*BOLTZ));
atoms[i].vx *= width;
atoms[i].vy *= width;
atoms[i].vz *= width;
}//endfor
//------------------------------------------------------------------
} //end routine
//====================================================================
//cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
//====================================================================
// Velocities
//====================================================================
void VX_SMPL::sampl3DVelMultiT(int natm, double* vx, double* vy,
double* vz, double* mass, double* t_ext,
long* iseed, long* iseed2, double* qseed)
//===================================================================
{//begin routine
//===================================================================
// Sample unit gaussian
double *temp = new double[natm];
double *ptemp = temp-1;
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vx[i] = temp[i];}
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vy[i] = temp[i];}
gaussran(natm,iseed,iseed2,qseed,ptemp);
for(int i=0;i<natm;i++){vz[i] = temp[i];}
delete [] temp;
//===================================================================
// Apply the width
for(int i=0;i<natm;i++){
double start_temp = t_ext[i];
double width = sqrt(start_temp/(mass[i]*BOLTZ));
vx[i] *= width;
vy[i] *= width;
vz[i] *= width;
}//endfor
//------------------------------------------------------------------
} //end routine
/*===================================================================*/
void sampl_vx(CLATOMS_INFO *clatoms_info,CLATOMS_POS *clatoms_pos,
SIMOPTS *simopts,int *iseed,int *iseed2,double *qseed)
{/*begin routine*/
/* ==================================================================*/
/* Local variable declarations */
int iatm,ip,natm_tot=clatoms_info->natm_tot;
int pi_beads = clatoms_info->pi_beads;
int pi_beads_proc = clatoms_info->pi_beads_proc;
int anneal_opt = simopts->anneal_opt;
double ann_start_temp = simopts->ann_start_temp;
double width,*vx,*vy,*vz,*text_atm,*mass,start_temp;
/*-------------------------------------------------------------------*/
for(ip=1;ip<=pi_beads_proc;ip++){
vx = clatoms_pos[ip].vx;
vy = clatoms_pos[ip].vy;
vz = clatoms_pos[ip].vz;
gaussran(natm_tot,iseed,iseed2,qseed,vx);
gaussran(natm_tot,iseed,iseed2,qseed,vy);
gaussran(natm_tot,iseed,iseed2,qseed,vz);
}/*endfor*/
text_atm = clatoms_info->text_atm;
if(pi_beads==1){
mass = clatoms_info->mass;
for(ip=1;ip<=pi_beads_proc;ip++){
vx = clatoms_pos[ip].vx;
vy = clatoms_pos[ip].vy;
vz = clatoms_pos[ip].vz;
for(iatm=1;iatm<=natm_tot;iatm++){
start_temp = (anneal_opt == 1 ? ann_start_temp : text_atm[iatm]);
width = sqrt(start_temp/(mass[iatm]*BOLTZ));
vx[iatm] *= width;
vy[iatm] *= width;
vz[iatm] *= width;
} /*endfor*/
} /*endfor*/
}else{
for(ip=1;ip<=pi_beads_proc;ip++){
vx = clatoms_pos[ip].vx;
vy = clatoms_pos[ip].vy;
vz = clatoms_pos[ip].vz;
mass = clatoms_pos[ip].mass;
for(iatm=1;iatm<=natm_tot;iatm++){
start_temp = (anneal_opt == 1 ? ann_start_temp:text_atm[iatm]);
width = sqrt(start_temp/(mass[iatm]*BOLTZ));
vx[iatm] *= width;
vy[iatm] *= width;
vz[iatm] *= width;
}/*endfor*/
}/*endfor*/
}/*endif*/
}/*end routine*/
void sampl_vnhc(THERM_INFO *therm_info_bead,THERM_POS *therm_bead,
THERM_INFO *therm_info_class,THERM_POS *therm_class,
BARO *baro,PAR_RAHMAN *par_rahman,ENSOPTS *ensopts,
STATEPOINT *statepoint, INT_SCR *int_scr, int pi_beads,
int *iseed, int *iseed2,double *qseed,int iperd,
int rank,int pi_beads_proc,int hmat_int_typ,
int hmat_cons_typ)
/*==================================================================*/
/* Begin routine*/
{/*begin routine*/
/*==================================================================*/
/* Local variable declarations */
double temp[10],vgmat0[10];
double width,sum;
int i,j,ip,nnn;
int npt_i = ensopts->npt_i;
int npt_f = ensopts->npt_f;
int nvt = ensopts->nvt;
double *vgmat = par_rahman->vgmat;
double t_ext = statepoint->t_ext;
int class_len_nhc = therm_info_class->len_nhc;
int class_num_nhc = therm_info_class->num_nhc;
double *class_text_nhc = therm_info_class->text_nhc;
double mass_lnv = baro->mass_lnv;
double mass_hm = par_rahman->mass_hm;
double **class_mass_nhc = therm_info_class->mass_nhc;
double **class_v_nhc = therm_class->v_nhc;
double *atm_kin = int_scr->atm_kin;
int bead_len_nhc = therm_info_bead->len_nhc;
int bead_num_nhc = therm_info_bead->num_nhc;
double *bead_text_nhc = therm_info_bead->text_nhc;
double **bead_mass_nhc = therm_info_bead->mass_nhc;
double *v_vol_nhc = baro->v_vol_nhc;
double *mass_vol_nhc = baro->mass_vol_nhc;
double **bead_v_nhc;
double v_lnv;
int start_proc;
start_proc = (rank == 0 ? 2:1);
/*==================================================================*/
/* I) Get volume related velocities */
/*------------------------------------------------------------------*/
/* A) NVT */
if(npt_i==0 && npt_f==0){
v_lnv= 0.0;
for(i=1;i<=9;i++) vgmat[i]=0.0;
}/*endif*/
/*------------------------------------------------------------------*/
/* B) NPTI */
if(npt_i==1){
nnn = 1;
gaussran(nnn,iseed,iseed2,qseed,temp);
width = sqrt(t_ext/(mass_lnv*BOLTZ));
v_lnv= temp[1]*width;
for(i=1;i<=9;i++){ vgmat[i]=0.0;}
vgmat[1] = v_lnv/3.0;
vgmat[5] = v_lnv/3.0;
vgmat[9] = v_lnv/3.0;
}/*endif*/
/*------------------------------------------------------------------*/
/* C) NPTF */
if(npt_f==1){
nnn = 6;
gaussran(nnn,iseed,iseed2,qseed,temp);
width = sqrt(t_ext/(mass_hm*BOLTZ));
vgmat0[1] = temp[1]*width;
vgmat0[5] = temp[2]*width;
vgmat0[9] = temp[4]*width;
vgmat0[2] = temp[3]*width;
vgmat0[4] = temp[3]*width;
vgmat0[3] = temp[5]*width;
vgmat0[7] = temp[5]*width;
vgmat0[6] = temp[6]*width;
vgmat0[8] = temp[6]*width;
constr_cell_mat(iperd,hmat_cons_typ,hmat_int_typ,vgmat0);
/*Tang found error below*/
v_lnv = vgmat0[1]+vgmat0[5]+vgmat0[9];
for(i=1;i<=9;i++) vgmat[i]=vgmat0[i];
}/*endif*/
baro->v_lnv = v_lnv;
/*==================================================================*/
/* II) Get nose-hoover chain velocities */
/*------------------------------------------------------------------*/
/* A) Particle NHCs */
if(nvt==1 || npt_i==1 || npt_f==1) {
for(i=1;i<=class_len_nhc;i++){
gaussran(class_num_nhc,iseed,iseed2,qseed,atm_kin);
for(j=1;j<=class_num_nhc;j++){
width = sqrt(class_text_nhc[j]/(class_mass_nhc[i][j]*BOLTZ));
class_v_nhc[i][j] = width*atm_kin[j];
}/*endfor*/
}/*endfor*/
}/*endif*/
/*------------------------------------------------------------------*/
/* B) Bead NHCs */
if(pi_beads>1){
if(nvt==1 || npt_i==1 || npt_f==1) {
for(ip=start_proc;ip<=pi_beads_proc;ip++){
bead_v_nhc = therm_bead[ip].v_nhc;
for(i=1;i<=bead_len_nhc;i++){
gaussran(bead_num_nhc,iseed,iseed2,qseed,atm_kin);
for(j=1;j<=bead_num_nhc;j++){
width = sqrt(bead_text_nhc[j]/(bead_mass_nhc[i][j]*BOLTZ));
bead_v_nhc[i][j] = width*atm_kin[j];
}/*endfor:num_nhc*/
}/*endfor:len_nhc*/
}/*endfor:pi_beads*/
}/*endif:ensembles*/
}/*endif:pi_beads*/
/*------------------------------------------------------------------*/
/* C) Vol NHCs */
nnn = class_len_nhc;
if(npt_i==1 || npt_f==1){
gaussran(nnn,iseed,iseed2,qseed,v_vol_nhc);
for(i=1;i<=class_len_nhc;i++){
width = sqrt(t_ext/(mass_vol_nhc[i]*BOLTZ));
v_vol_nhc[i] *= width;
}/*endfor */
} else {
for(i=1;i<=class_len_nhc;i++){v_vol_nhc[i] = 0.0;}
}/*endif*/
/*-------------------------------------------------------------------*/
}/*end routine*/