gmx_bool constrain_lincs(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
t_inputrec *ir,
gmx_large_int_t step,
struct gmx_lincsdata *lincsd,t_mdatoms *md,
t_commrec *cr,
rvec *x,rvec *xprime,rvec *min_proj,matrix box,
real lambda,real *dvdlambda,
real invdt,rvec *v,
gmx_bool bCalcVir,tensor rmdr,
int econq,
t_nrnb *nrnb,
int maxwarn,int *warncount)
{
char buf[STRLEN],buf2[22],buf3[STRLEN];
int i,warn,p_imax,error;
real ncons_loc,p_ssd,p_max;
t_pbc pbc,*pbc_null;
rvec dx;
gmx_bool bOK;
bOK = TRUE;
if (lincsd->nc == 0 && cr->dd == NULL)
{
if (bLog || bEner)
{
lincsd->rmsd_data[0] = 0;
if (ir->eI == eiSD2 && v == NULL)
{
i = 2;
}
else
{
i = 1;
}
lincsd->rmsd_data[i] = 0;
}
return bOK;
}
/* We do not need full pbc when constraints do not cross charge groups,
* i.e. when dd->constraint_comm==NULL
*/
if ((cr->dd || ir->bPeriodicMols) && !(cr->dd && cr->dd->constraint_comm==NULL))
{
/* With pbc=screw the screw has been changed to a shift
* by the constraint coordinate communication routine,
* so that here we can use normal pbc.
*/
pbc_null = set_pbc_dd(&pbc,ir->ePBC,cr->dd,FALSE,box);
}
else
{
pbc_null = NULL;
}
if (cr->dd)
{
/* Communicate the coordinates required for the non-local constraints */
dd_move_x_constraints(cr->dd,box,x,xprime);
/* dump_conf(dd,lincsd,NULL,"con",TRUE,xprime,box); */
}
else if (PARTDECOMP(cr))
{
pd_move_x_constraints(cr,x,xprime);
}
if (econq == econqCoord)
{
if (ir->efep != efepNO)
{
if (md->nMassPerturbed && lincsd->matlam != md->lambda)
{
set_lincs_matrix(lincsd,md->invmass,md->lambda);
}
for(i=0; i<lincsd->nc; i++)
{
lincsd->bllen[i] = lincsd->bllen0[i] + lambda*lincsd->ddist[i];
}
}
if (lincsd->ncg_flex)
{
/* Set the flexible constraint lengths to the old lengths */
if (pbc_null)
{
for(i=0; i<lincsd->nc; i++)
{
if (lincsd->bllen[i] == 0) {
pbc_dx_aiuc(pbc_null,x[lincsd->bla[2*i]],x[lincsd->bla[2*i+1]],dx);
lincsd->bllen[i] = norm(dx);
}
}
}
else
{
for(i=0; i<lincsd->nc; i++)
{
if (lincsd->bllen[i] == 0)
{
lincsd->bllen[i] =
sqrt(distance2(x[lincsd->bla[2*i]],
x[lincsd->bla[2*i+1]]));
}
}
}
}
if (bLog && fplog)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
}
do_lincs(x,xprime,box,pbc_null,lincsd,md->invmass,cr,
ir->LincsWarnAngle,&warn,
invdt,v,bCalcVir,rmdr);
if (ir->efep != efepNO)
{
real dt_2,dvdl=0;
dt_2 = 1.0/(ir->delta_t*ir->delta_t);
for(i=0; (i<lincsd->nc); i++)
{
dvdl += lincsd->lambda[i]*dt_2*lincsd->ddist[i];
}
*dvdlambda += dvdl;
}
if (bLog && fplog && lincsd->nc > 0)
{
fprintf(fplog," Rel. Constraint Deviation: RMS MAX between atoms\n");
fprintf(fplog," Before LINCS %.6f %.6f %6d %6d\n",
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
}
if (bLog || bEner)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
/* Check if we are doing the second part of SD */
if (ir->eI == eiSD2 && v == NULL)
{
i = 2;
}
else
{
i = 1;
}
lincsd->rmsd_data[0] = ncons_loc;
lincsd->rmsd_data[i] = p_ssd;
}
else
{
lincsd->rmsd_data[0] = 0;
lincsd->rmsd_data[1] = 0;
lincsd->rmsd_data[2] = 0;
}
if (bLog && fplog && lincsd->nc > 0)
{
fprintf(fplog,
" After LINCS %.6f %.6f %6d %6d\n\n",
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
}
if (warn > 0)
{
if (maxwarn >= 0)
{
cconerr(cr->dd,lincsd->nc,lincsd->bla,lincsd->bllen,xprime,pbc_null,
&ncons_loc,&p_ssd,&p_max,&p_imax);
if (MULTISIM(cr))
{
sprintf(buf3," in simulation %d", cr->ms->sim);
}
else
{
buf3[0] = 0;
}
sprintf(buf,"\nStep %s, time %g (ps) LINCS WARNING%s\n"
"relative constraint deviation after LINCS:\n"
"rms %.6f, max %.6f (between atoms %d and %d)\n",
gmx_step_str(step,buf2),ir->init_t+step*ir->delta_t,
buf3,
sqrt(p_ssd/ncons_loc),p_max,
ddglatnr(cr->dd,lincsd->bla[2*p_imax]),
ddglatnr(cr->dd,lincsd->bla[2*p_imax+1]));
if (fplog)
{
fprintf(fplog,"%s",buf);
}
fprintf(stderr,"%s",buf);
lincs_warning(fplog,cr->dd,x,xprime,pbc_null,
lincsd->nc,lincsd->bla,lincsd->bllen,
ir->LincsWarnAngle,maxwarn,warncount);
}
bOK = (p_max < 0.5);
}
if (lincsd->ncg_flex) {
for(i=0; (i<lincsd->nc); i++)
if (lincsd->bllen0[i] == 0 && lincsd->ddist[i] == 0)
lincsd->bllen[i] = 0;
}
}
else
{
do_lincsp(x,xprime,min_proj,pbc_null,lincsd,md->invmass,econq,dvdlambda,
bCalcVir,rmdr);
}
/* count assuming nit=1 */
inc_nrnb(nrnb,eNR_LINCS,lincsd->nc);
inc_nrnb(nrnb,eNR_LINCSMAT,(2+lincsd->nOrder)*lincsd->ncc);
if (lincsd->ntriangle > 0)
{
inc_nrnb(nrnb,eNR_LINCSMAT,lincsd->nOrder*lincsd->ncc_triangle);
}
if (v)
{
inc_nrnb(nrnb,eNR_CONSTR_V,lincsd->nc*2);
}
if (bCalcVir)
{
inc_nrnb(nrnb,eNR_CONSTR_VIR,lincsd->nc);
}
return bOK;
}
static void do_lincs(rvec *x,rvec *xp,matrix box,t_pbc *pbc,
struct gmx_lincsdata *lincsd,real *invmass,
t_commrec *cr,
real wangle,int *warn,
real invdt,rvec *v,
gmx_bool bCalcVir,tensor rmdr)
{
int b,i,j,k,n,iter;
real tmp0,tmp1,tmp2,im1,im2,mvb,rlen,len,len2,dlen2,wfac,lam;
rvec dx;
int ncons,*bla,*blnr,*blbnb;
rvec *r;
real *blc,*blmf,*bllen,*blcc,*rhs1,*rhs2,*sol,*lambda;
int *nlocat;
ncons = lincsd->nc;
bla = lincsd->bla;
r = lincsd->tmpv;
blnr = lincsd->blnr;
blbnb = lincsd->blbnb;
blc = lincsd->blc;
blmf = lincsd->blmf;
bllen = lincsd->bllen;
blcc = lincsd->tmpncc;
rhs1 = lincsd->tmp1;
rhs2 = lincsd->tmp2;
sol = lincsd->tmp3;
lambda = lincsd->lambda;
if (DOMAINDECOMP(cr) && cr->dd->constraints)
{
nlocat = dd_constraints_nlocalatoms(cr->dd);
}
else if (PARTDECOMP(cr))
{
nlocat = pd_constraints_nlocalatoms(cr->pd);
}
else
{
nlocat = NULL;
}
*warn = 0;
if (pbc)
{
/* Compute normalized i-j vectors */
for(b=0; b<ncons; b++)
{
pbc_dx_aiuc(pbc,x[bla[2*b]],x[bla[2*b+1]],dx);
unitv(dx,r[b]);
}
for(b=0; b<ncons; b++)
{
for(n=blnr[b]; n<blnr[b+1]; n++)
{
blcc[n] = blmf[n]*iprod(r[b],r[blbnb[n]]);
}
pbc_dx_aiuc(pbc,xp[bla[2*b]],xp[bla[2*b+1]],dx);
mvb = blc[b]*(iprod(r[b],dx) - bllen[b]);
rhs1[b] = mvb;
sol[b] = mvb;
}
}
else
{
/* Compute normalized i-j vectors */
for(b=0; b<ncons; b++)
{
i = bla[2*b];
j = bla[2*b+1];
tmp0 = x[i][0] - x[j][0];
tmp1 = x[i][1] - x[j][1];
tmp2 = x[i][2] - x[j][2];
rlen = gmx_invsqrt(tmp0*tmp0+tmp1*tmp1+tmp2*tmp2);
r[b][0] = rlen*tmp0;
r[b][1] = rlen*tmp1;
r[b][2] = rlen*tmp2;
} /* 16 ncons flops */
for(b=0; b<ncons; b++)
{
tmp0 = r[b][0];
tmp1 = r[b][1];
tmp2 = r[b][2];
len = bllen[b];
i = bla[2*b];
j = bla[2*b+1];
for(n=blnr[b]; n<blnr[b+1]; n++)
{
k = blbnb[n];
blcc[n] = blmf[n]*(tmp0*r[k][0] + tmp1*r[k][1] + tmp2*r[k][2]);
} /* 6 nr flops */
mvb = blc[b]*(tmp0*(xp[i][0] - xp[j][0]) +
tmp1*(xp[i][1] - xp[j][1]) +
tmp2*(xp[i][2] - xp[j][2]) - len);
rhs1[b] = mvb;
sol[b] = mvb;
/* 10 flops */
}
/* Together: 26*ncons + 6*nrtot flops */
}
lincs_matrix_expand(lincsd,blcc,rhs1,rhs2,sol);
/* nrec*(ncons+2*nrtot) flops */
for(b=0; b<ncons; b++)
{
i = bla[2*b];
j = bla[2*b+1];
mvb = blc[b]*sol[b];
lambda[b] = -mvb;
im1 = invmass[i];
im2 = invmass[j];
tmp0 = r[b][0]*mvb;
tmp1 = r[b][1]*mvb;
tmp2 = r[b][2]*mvb;
xp[i][0] -= tmp0*im1;
xp[i][1] -= tmp1*im1;
xp[i][2] -= tmp2*im1;
xp[j][0] += tmp0*im2;
xp[j][1] += tmp1*im2;
xp[j][2] += tmp2*im2;
} /* 16 ncons flops */
/*
******** Correction for centripetal effects ********
*/
wfac = cos(DEG2RAD*wangle);
wfac = wfac*wfac;
for(iter=0; iter<lincsd->nIter; iter++)
{
if (DOMAINDECOMP(cr) && cr->dd->constraints)
{
/* Communicate the corrected non-local coordinates */
dd_move_x_constraints(cr->dd,box,xp,NULL);
}
else if (PARTDECOMP(cr))
{
pd_move_x_constraints(cr,xp,NULL);
}
for(b=0; b<ncons; b++)
{
len = bllen[b];
if (pbc)
{
pbc_dx_aiuc(pbc,xp[bla[2*b]],xp[bla[2*b+1]],dx);
}
else
{
rvec_sub(xp[bla[2*b]],xp[bla[2*b+1]],dx);
}
len2 = len*len;
dlen2 = 2*len2 - norm2(dx);
if (dlen2 < wfac*len2 && (nlocat==NULL || nlocat[b]))
{
*warn = b;
}
if (dlen2 > 0)
{
mvb = blc[b]*(len - dlen2*gmx_invsqrt(dlen2));
}
else
{
mvb = blc[b]*len;
}
rhs1[b] = mvb;
sol[b] = mvb;
} /* 20*ncons flops */
lincs_matrix_expand(lincsd,blcc,rhs1,rhs2,sol);
/* nrec*(ncons+2*nrtot) flops */
for(b=0; b<ncons; b++)
{
i = bla[2*b];
j = bla[2*b+1];
lam = lambda[b];
mvb = blc[b]*sol[b];
lambda[b] = lam - mvb;
im1 = invmass[i];
im2 = invmass[j];
tmp0 = r[b][0]*mvb;
tmp1 = r[b][1]*mvb;
tmp2 = r[b][2]*mvb;
xp[i][0] -= tmp0*im1;
xp[i][1] -= tmp1*im1;
xp[i][2] -= tmp2*im1;
xp[j][0] += tmp0*im2;
xp[j][1] += tmp1*im2;
xp[j][2] += tmp2*im2;
} /* 17 ncons flops */
} /* nit*ncons*(37+9*nrec) flops */
if (v)
{
/* Correct the velocities */
for(b=0; b<ncons; b++)
{
i = bla[2*b];
j = bla[2*b+1];
im1 = invmass[i]*lambda[b]*invdt;
im2 = invmass[j]*lambda[b]*invdt;
v[i][0] += im1*r[b][0];
v[i][1] += im1*r[b][1];
v[i][2] += im1*r[b][2];
v[j][0] -= im2*r[b][0];
v[j][1] -= im2*r[b][1];
v[j][2] -= im2*r[b][2];
} /* 16 ncons flops */
}
if (nlocat)
{
/* Only account for local atoms */
for(b=0; b<ncons; b++)
{
lambda[b] *= 0.5*nlocat[b];
}
}
if (bCalcVir)
{
/* Constraint virial */
for(b=0; b<ncons; b++)
{
tmp0 = bllen[b]*lambda[b];
for(i=0; i<DIM; i++)
{
tmp1 = tmp0*r[b][i];
for(j=0; j<DIM; j++)
{
rmdr[i][j] -= tmp1*r[b][j];
}
}
} /* 22 ncons flops */
}
/* Total:
* 26*ncons + 6*nrtot + nrec*(ncons+2*nrtot)
* + nit * (20*ncons + nrec*(ncons+2*nrtot) + 17 ncons)
*
* (26+nrec)*ncons + (6+2*nrec)*nrtot
* + nit * ((37+nrec)*ncons + 2*nrec*nrtot)
* if nit=1
* (63+nrec)*ncons + (6+4*nrec)*nrtot
*/
}
gmx_bool constrain(FILE *fplog,gmx_bool bLog,gmx_bool bEner,
struct gmx_constr *constr,
t_idef *idef,t_inputrec *ir,gmx_ekindata_t *ekind,
t_commrec *cr,
gmx_large_int_t step,int delta_step,
t_mdatoms *md,
rvec *x,rvec *xprime,rvec *min_proj,
gmx_bool bMolPBC,matrix box,
real lambda,real *dvdlambda,
rvec *v,tensor *vir,
t_nrnb *nrnb,int econq,gmx_bool bPscal,
real veta, real vetanew)
{
gmx_bool bOK,bDump;
int start,homenr,nrend;
int i,j,d;
int ncons,settle_error;
tensor vir_r_m_dr;
rvec *vstor;
real invdt,vir_fac,t;
t_ilist *settle;
int nsettle;
t_pbc pbc,*pbc_null;
char buf[22];
t_vetavars vetavar;
int nth,th;
if (econq == econqForceDispl && !EI_ENERGY_MINIMIZATION(ir->eI))
{
gmx_incons("constrain called for forces displacements while not doing energy minimization, can not do this while the LINCS and SETTLE constraint connection matrices are mass weighted");
}
bOK = TRUE;
bDump = FALSE;
start = md->start;
homenr = md->homenr;
nrend = start+homenr;
/* set constants for pressure control integration */
init_vetavars(&vetavar,econq!=econqCoord,
veta,vetanew,ir,ekind,bPscal);
if (ir->delta_t == 0)
{
invdt = 0;
}
else
{
invdt = 1/ir->delta_t;
}
if (ir->efep != efepNO && EI_DYNAMICS(ir->eI))
{
/* Set the constraint lengths for the step at which this configuration
* is meant to be. The invmasses should not be changed.
*/
lambda += delta_step*ir->fepvals->delta_lambda;
}
if (vir != NULL)
{
clear_mat(vir_r_m_dr);
}
where();
settle = &idef->il[F_SETTLE];
nsettle = settle->nr/(1+NRAL(F_SETTLE));
if (nsettle > 0)
{
nth = gmx_omp_nthreads_get(emntSETTLE);
}
else
{
nth = 1;
}
if (nth > 1 && constr->vir_r_m_dr_th == NULL)
{
snew(constr->vir_r_m_dr_th,nth);
snew(constr->settle_error,nth);
}
settle_error = -1;
/* We do not need full pbc when constraints do not cross charge groups,
* i.e. when dd->constraint_comm==NULL.
* Note that PBC for constraints is different from PBC for bondeds.
* For constraints there is both forward and backward communication.
*/
if (ir->ePBC != epbcNONE &&
(cr->dd || bMolPBC) && !(cr->dd && cr->dd->constraint_comm==NULL))
{
/* With pbc=screw the screw has been changed to a shift
* by the constraint coordinate communication routine,
* so that here we can use normal pbc.
*/
pbc_null = set_pbc_dd(&pbc,ir->ePBC,cr->dd,FALSE,box);
}
else
{
pbc_null = NULL;
}
/* Communicate the coordinates required for the non-local constraints
* for LINCS and/or SETTLE.
*/
if (cr->dd)
{
dd_move_x_constraints(cr->dd,box,x,xprime);
}
else if (PARTDECOMP(cr))
{
pd_move_x_constraints(cr,x,xprime);
}
if (constr->lincsd != NULL)
{
bOK = constrain_lincs(fplog,bLog,bEner,ir,step,constr->lincsd,md,cr,
x,xprime,min_proj,
box,pbc_null,lambda,dvdlambda,
invdt,v,vir!=NULL,vir_r_m_dr,
econq,nrnb,
constr->maxwarn,&constr->warncount_lincs);
if (!bOK && constr->maxwarn >= 0)
{
if (fplog != NULL)
{
fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
econstr_names[econtLINCS],gmx_step_str(step,buf));
}
bDump = TRUE;
}
}
if (constr->nblocks > 0)
{
switch (econq) {
case (econqCoord):
bOK = bshakef(fplog,constr->shaked,
homenr,md->invmass,constr->nblocks,constr->sblock,
idef,ir,x,xprime,nrnb,
constr->lagr,lambda,dvdlambda,
invdt,v,vir!=NULL,vir_r_m_dr,
constr->maxwarn>=0,econq,&vetavar);
break;
case (econqVeloc):
bOK = bshakef(fplog,constr->shaked,
homenr,md->invmass,constr->nblocks,constr->sblock,
idef,ir,x,min_proj,nrnb,
constr->lagr,lambda,dvdlambda,
invdt,NULL,vir!=NULL,vir_r_m_dr,
constr->maxwarn>=0,econq,&vetavar);
break;
default:
gmx_fatal(FARGS,"Internal error, SHAKE called for constraining something else than coordinates");
break;
}
if (!bOK && constr->maxwarn >= 0)
{
if (fplog != NULL)
{
fprintf(fplog,"Constraint error in algorithm %s at step %s\n",
econstr_names[econtSHAKE],gmx_step_str(step,buf));
}
bDump = TRUE;
}
}
if (nsettle > 0)
{
int calcvir_atom_end;
if (vir == NULL)
{
calcvir_atom_end = 0;
}
else
{
calcvir_atom_end = md->start + md->homenr;
}
switch (econq)
{
case econqCoord:
#pragma omp parallel for num_threads(nth) schedule(static)
for(th=0; th<nth; th++)
{
int start_th,end_th;
if (th > 0)
{
clear_mat(constr->vir_r_m_dr_th[th]);
}
start_th = (nsettle* th )/nth;
end_th = (nsettle*(th+1))/nth;
if (start_th >= 0 && end_th - start_th > 0)
{
csettle(constr->settled,
end_th-start_th,
settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
pbc_null,
x[0],xprime[0],
invdt,v?v[0]:NULL,calcvir_atom_end,
th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
th == 0 ? &settle_error : &constr->settle_error[th],
&vetavar);
}
}
inc_nrnb(nrnb,eNR_SETTLE,nsettle);
if (v != NULL)
{
inc_nrnb(nrnb,eNR_CONSTR_V,nsettle*3);
}
if (vir != NULL)
{
inc_nrnb(nrnb,eNR_CONSTR_VIR,nsettle*3);
}
break;
case econqVeloc:
case econqDeriv:
case econqForce:
case econqForceDispl:
#pragma omp parallel for num_threads(nth) schedule(static)
for(th=0; th<nth; th++)
{
int start_th,end_th;
if (th > 0)
{
clear_mat(constr->vir_r_m_dr_th[th]);
}
start_th = (nsettle* th )/nth;
end_th = (nsettle*(th+1))/nth;
if (start_th >= 0 && end_th - start_th > 0)
{
settle_proj(fplog,constr->settled,econq,
end_th-start_th,
settle->iatoms+start_th*(1+NRAL(F_SETTLE)),
pbc_null,
x,
xprime,min_proj,calcvir_atom_end,
th == 0 ? vir_r_m_dr : constr->vir_r_m_dr_th[th],
&vetavar);
}
}
/* This is an overestimate */
inc_nrnb(nrnb,eNR_SETTLE,nsettle);
break;
case econqDeriv_FlexCon:
/* Nothing to do, since the are no flexible constraints in settles */
break;
default:
gmx_incons("Unknown constraint quantity for settle");
}
}
if (settle->nr > 0)
{
/* Combine virial and error info of the other threads */
for(i=1; i<nth; i++)
{
m_add(vir_r_m_dr,constr->vir_r_m_dr_th[i],vir_r_m_dr);
settle_error = constr->settle_error[i];
}
if (econq == econqCoord && settle_error >= 0)
{
bOK = FALSE;
if (constr->maxwarn >= 0)
{
char buf[256];
sprintf(buf,
"\nstep " gmx_large_int_pfmt ": Water molecule starting at atom %d can not be "
"settled.\nCheck for bad contacts and/or reduce the timestep if appropriate.\n",
step,ddglatnr(cr->dd,settle->iatoms[settle_error*(1+NRAL(F_SETTLE))+1]));
if (fplog)
{
fprintf(fplog,"%s",buf);
}
fprintf(stderr,"%s",buf);
constr->warncount_settle++;
if (constr->warncount_settle > constr->maxwarn)
{
too_many_constraint_warnings(-1,constr->warncount_settle);
}
bDump = TRUE;
}
}
}
free_vetavars(&vetavar);
if (vir != NULL)
{
switch (econq)
{
case econqCoord:
vir_fac = 0.5/(ir->delta_t*ir->delta_t);
break;
case econqVeloc:
vir_fac = 0.5/ir->delta_t;
break;
case econqForce:
case econqForceDispl:
vir_fac = 0.5;
break;
default:
vir_fac = 0;
gmx_incons("Unsupported constraint quantity for virial");
}
if (EI_VV(ir->eI))
{
vir_fac *= 2; /* only constraining over half the distance here */
}
for(i=0; i<DIM; i++)
{
for(j=0; j<DIM; j++)
{
(*vir)[i][j] = vir_fac*vir_r_m_dr[i][j];
}
}
}
if (bDump)
{
dump_confs(fplog,step,constr->warn_mtop,start,homenr,cr,x,xprime,box);
}
if (econq == econqCoord)
{
if (ir->ePull == epullCONSTRAINT)
{
if (EI_DYNAMICS(ir->eI))
{
t = ir->init_t + (step + delta_step)*ir->delta_t;
}
else
{
t = ir->init_t;
}
set_pbc(&pbc,ir->ePBC,box);
pull_constraint(ir->pull,md,&pbc,cr,ir->delta_t,t,x,xprime,v,*vir);
}
if (constr->ed && delta_step > 0)
{
/* apply the essential dynamcs constraints here */
do_edsam(ir,step,md,cr,xprime,v,box,constr->ed);
}
}
return bOK;
}
