static void calc_virial(FILE *fplog,int start,int homenr,rvec x[],rvec f[],
tensor vir_part,t_graph *graph,matrix box,
t_nrnb *nrnb,const t_forcerec *fr,int ePBC)
{
int i,j;
tensor virtest;
/* The short-range virial from surrounding boxes */
clear_mat(vir_part);
calc_vir(fplog,SHIFTS,fr->shift_vec,fr->fshift,vir_part,ePBC==epbcSCREW,box);
inc_nrnb(nrnb,eNR_VIRIAL,SHIFTS);
/* Calculate partial virial, for local atoms only, based on short range.
* Total virial is computed in global_stat, called from do_md
*/
f_calc_vir(fplog,start,start+homenr,x,f,vir_part,graph,box);
inc_nrnb(nrnb,eNR_VIRIAL,homenr);
/* Add position restraint contribution */
for(i=0; i<DIM; i++) {
vir_part[i][i] += fr->vir_diag_posres[i];
}
/* Add wall contribution */
for(i=0; i<DIM; i++) {
vir_part[i][ZZ] += fr->vir_wall_z[i];
}
if (debug)
pr_rvecs(debug,0,"vir_part",vir_part,DIM);
}
void calc_virial(FILE *log,int start,int homenr,rvec x[],rvec f[],
tensor vir_part,tensor pme_vir,
t_graph *graph,matrix box,
t_nrnb *nrnb,t_forcerec *fr,bool bTweak)
{
int i,j;
tensor virtest;
/* Now it is time for the short range virial. At this timepoint vir_part
* already contains the virial from surrounding boxes.
* Calculate partial virial, for local atoms only, based on short range.
* Total virial is computed in global_stat, called from do_md
*/
f_calc_vir(log,start,start+homenr,x,f,vir_part,graph,box);
inc_nrnb(nrnb,eNR_VIRIAL,homenr);
/* Add up the long range forces if necessary */
/* if (!bTweak) {
sum_lrforces(f,fr,start,homenr);
}*/
/* Add up virial if necessary */
if (EEL_LR(fr->eeltype) && (fr->eeltype != eelPPPM)) {
if (debug && bTweak) {
clear_mat(virtest);
f_calc_vir(log,start,start+homenr,x,fr->f_pme,virtest,graph,box);
pr_rvecs(debug,0,"virtest",virtest,DIM);
pr_rvecs(debug,0,"pme_vir",pme_vir,DIM);
}
/* PPPM virial sucks */
if (!bTweak)
for(i=0; (i<DIM); i++)
for(j=0; (j<DIM); j++)
vir_part[i][j]+=pme_vir[i][j];
}
if (debug)
pr_rvecs(debug,0,"vir_part",vir_part,DIM);
}
