gmx_mdoutf_t **outf, t_mdebin **mdebin)
{
int start, homenr, i;
- real dvdlambda;
+ real dvdl_constr;
if (fplog)
{
if (!ir->bContinuation)
{
/* Constrain the starting coordinates */
- dvdlambda = 0;
+ dvdl_constr = 0;
constrain(PAR(cr) ? NULL : fplog, TRUE, TRUE, constr, &(*top)->idef,
ir, NULL, cr, -1, 0, mdatoms,
ems->s.x, ems->s.x, NULL, fr->bMolPBC, ems->s.box,
- ems->s.lambda[efptFEP], &dvdlambda,
+ ems->s.lambda[efptFEP], &dvdl_constr,
NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
}
}
int i;
int start, end;
rvec *x1, *x2;
- real dvdlambda;
+ real dvdl_constr;
s1 = &ems1->s;
s2 = &ems2->s;
if (constr)
{
wallcycle_start(wcycle, ewcCONSTR);
- dvdlambda = 0;
+ dvdl_constr = 0;
constrain(NULL, TRUE, TRUE, constr, &top->idef,
ir, NULL, cr, count, 0, md,
s1->x, s2->x, NULL, bMolPBC, s2->box,
- s2->lambda[efptBONDED], &dvdlambda,
+ s2->lambda[efptBONDED], &dvdl_constr,
NULL, NULL, nrnb, econqCoord, FALSE, 0, 0);
wallcycle_stop(wcycle, ewcCONSTR);
}
gmx_bool bNS;
int nabnsb;
tensor force_vir, shake_vir, ekin;
- real dvdlambda, prescorr, enercorr, dvdlcorr;
+ real dvdl_constr, prescorr, enercorr, dvdlcorr;
real terminate = 0;
/* Set the time to the initial time, the time does not change during EM */
{
/* Project out the constraint components of the force */
wallcycle_start(wcycle, ewcCONSTR);
- dvdlambda = 0;
+ dvdl_constr = 0;
constrain(NULL, FALSE, FALSE, constr, &top->idef,
inputrec, NULL, cr, count, 0, mdatoms,
ems->s.x, ems->f, ems->f, fr->bMolPBC, ems->s.box,
- ems->s.lambda[efptBONDED], &dvdlambda,
+ ems->s.lambda[efptBONDED], &dvdl_constr,
NULL, &shake_vir, nrnb, econqForceDispl, FALSE, 0, 0);
if (fr->bSepDVDL && fplog)
{
- fprintf(fplog, sepdvdlformat, "Constraints", t, dvdlambda);
+ fprintf(fplog, sepdvdlformat, "Constraints", t, dvdl_constr);
}
- enerd->term[F_DVDL_BONDED] += dvdlambda;
+ enerd->term[F_DVDL_CONSTR] += dvdl_constr;
m_add(force_vir, shake_vir, vir);
wallcycle_stop(wcycle, ewcCONSTR);
}
gmx_global_stat_t gstat;
t_graph *graph;
real stepsize, constepsize;
- real ustep, dvdlambda, fnormn;
+ real ustep, fnormn;
gmx_mdoutf_t *outf;
t_mdebin *mdebin;
gmx_bool bDone, bAbort, do_x, do_f;