From acc1d8aee1f4e884e26faefb84aeb2f8d3ed67f1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 5 May 2021 12:02:00 -0400 Subject: [PATCH] use consolidated value() function --- src/MANYBODY/pair_polymorphic.cpp | 36 +++++++++++++++---------------- 1 file changed, 18 insertions(+), 18 deletions(-) diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index b201ebc8b4..da1ca7a407 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -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);