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use consolidated value() function

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This commit is contained in:
Axel Kohlmeyer
2021-05-05 12:02:00 -04:00
parent 183eb2a7d6
commit acc1d8aee1
1 changed files with 18 additions and 18 deletions
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36
src/MANYBODY/pair_polymorphic.cpp
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@ -282,7 +282,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
}
if (rsq >= (p.U)->get_xmaxsq() || (p.U)->get_vmax() <= epsilon) continue;
(p.U)->value2(r0,evdwl,eflag,fpair,1);
(p.U)->value(r0,evdwl,eflag,fpair,1);
fpair = -fpair/r0;
f[i][0] += delx*fpair;
@ -314,14 +314,14 @@ void PairPolymorphic::compute(int eflag, int vflag)
iparam_kk = elem2param[ktype][ktype];
PairParameters &q = pairParameters[iparam_kk];
(q.W)->value2(drW[kk],wfac,1,fpair,0);
(q.W)->value(drW[kk],wfac,1,fpair,0);
zeta_ij += wfac;
}
// pairwise force due to zeta
(p.F)->value2(zeta_ij,bij,1,bij_d,1);
(p.F)->value(zeta_ij,bij,1,bij_d,1);
prefactor = 0.5* bij_d;
if (eflag) evdwl = -0.5*bij;
@ -341,7 +341,7 @@ void PairPolymorphic::compute(int eflag, int vflag)
iparam_kk = elem2param[ktype][ktype];
PairParameters &q = pairParameters[iparam_kk];
(q.W)->value2(drW[kk],wfac,0,fpair,1);
(q.W)->value(drW[kk],wfac,0,fpair,1);
fpair = -prefactor*fpair/drW[kk];
f[i][0] += delr2[0]*fpair;
@ -396,17 +396,17 @@ void PairPolymorphic::compute(int eflag, int vflag)
iparam_ik = elem2param[itype][ktype];
PairParameters &q = pairParameters[iparam_ik];
(q.W)->value2(r2,wfac,1,fpair,0);
(trip.P)->value2(r1-(p.xi)*r2,pfac,1,fpair,0);
(trip.G)->value2(costheta,gfac,1,fpair,0);
(q.W)->value(r2,wfac,1,fpair,0);
(trip.P)->value(r1-(p.xi)*r2,pfac,1,fpair,0);
(trip.G)->value(costheta,gfac,1,fpair,0);
zeta_ij += wfac*pfac*gfac;
}
// pairwise force due to zeta
(p.V)->value2(r1,fa,1,fa_d,1);
(p.F)->value2(zeta_ij,bij,1,bij_d,1);
(p.V)->value(r1,fa,1,fa_d,1);
(p.F)->value(zeta_ij,bij,1,bij_d,1);
fpair = -0.5*bij*fa_d / r1;
prefactor = 0.5* fa * bij_d;
if (eflag) evdwl = -0.5*bij*fa;
@ -821,9 +821,9 @@ void PairPolymorphic::ters_zetaterm_d(double prefactor,
cos_theta = dot3(rij_hat,rik_hat);
(q->W)->value2(rik,fc,1,dfc,1);
(trip->P)->value2(rij-(p->xi)*rik,ex_delr,1,ex_delr_d,1);
(trip->G)->value2(cos_theta,gijk,1,gijk_d,1);
(q->W)->value(rik,fc,1,dfc,1);
(trip->P)->value(rij-(p->xi)*rik,ex_delr,1,ex_delr_d,1);
(trip->G)->value(cos_theta,gijk,1,gijk_d,1);
costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
@ -888,9 +888,9 @@ void PairPolymorphic::write_tables(int npts)
xmax = xmax + 0.5*xl;
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.U)->value2(x, uf, 1, ufp, 1);
(pair.V)->value2(x, vf, 1, vfp, 1);
(pair.W)->value2(x, wf, 1, wfp, 1);
(pair.U)->value(x, uf, 1, ufp, 1);
(pair.V)->value(x, vf, 1, vfp, 1);
(pair.W)->value(x, wf, 1, wfp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f %12.4f %12.4f %12.4f %12.4f \n",
x,uf,vf,wf,ufp,vfp,wfp);
}
@ -912,7 +912,7 @@ void PairPolymorphic::write_tables(int npts)
xmax = xmax + 0.5*xl;
for (int n = 0; n < npts; n++) {
x = xmin + (xmax-xmin) * n / (npts-1);
(pair.P)->value2(x, pf, 1, pfp, 1);
(pair.P)->value(x, pf, 1, pfp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,pf,pfp);
}
fclose(fp);
@ -931,7 +931,7 @@ void PairPolymorphic::write_tables(int npts)
xmax = (pair.G)->get_xmax();
for (int n = 0; n < npts; n++) {
x = xmin + (xmax-xmin) * n / (npts-1);
(pair.G)->value2(x, gf, 1, gfp, 1);
(pair.G)->value(x, gf, 1, gfp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,gf,gfp);
}
fclose(fp);
@ -952,7 +952,7 @@ void PairPolymorphic::write_tables(int npts)
xmax = xmax + 0.5*xl;
for (int k = 0; k < npts; k++) {
x = xmin + (xmax-xmin) * k / (npts-1);
(pair.F)->value2(x, ff, 1, ffp, 1);
(pair.F)->value(x, ff, 1, ffp, 1);
fprintf(fp,"%12.4f %12.4f %12.4f \n",x,ff,ffp);
}
fclose(fp);