From 51a84a67f9bd48d3f0aa7725fc8a7d9ac334746c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 4 May 2021 22:52:24 -0400 Subject: [PATCH] cosmetic changes --- src/MANYBODY/pair_polymorphic.cpp | 95 +++++++++++++------------------ src/MANYBODY/pair_polymorphic.h | 1 - 2 files changed, 39 insertions(+), 57 deletions(-) diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp index 26153822ed..b201ebc8b4 100644 --- a/src/MANYBODY/pair_polymorphic.cpp +++ b/src/MANYBODY/pair_polymorphic.cpp @@ -211,7 +211,7 @@ void PairPolymorphic::compute(int eflag, int vflag) if (eta == 1) { iparam_ii = elem2param[itype][itype]; - PairParameters & p = pairParameters[iparam_ii]; + PairParameters &p = pairParameters[iparam_ii]; emb = (p.F)->get_vmax(); } @@ -231,13 +231,13 @@ void PairPolymorphic::compute(int eflag, int vflag) r0 = sqrt(rsq); iparam_ij = elem2param[itype][jtype]; - PairParameters & p = pairParameters[iparam_ij]; + PairParameters &p = pairParameters[iparam_ij]; // do not include the neighbor if get_vmax() <= epsilon because the function is near zero if (eta == 1) { if (emb > epsilon) { iparam_jj = elem2param[jtype][jtype]; - PairParameters & q = pairParameters[iparam_jj]; + PairParameters &q = pairParameters[iparam_jj]; if (rsq < (q.W)->get_xmaxsq() && (q.W)->get_vmax() > epsilon) { numneighW = numneighW + 1; firstneighW[numneighW] = j; @@ -301,7 +301,7 @@ void PairPolymorphic::compute(int eflag, int vflag) if (emb > epsilon) { iparam_ii = elem2param[itype][itype]; - PairParameters & p = pairParameters[iparam_ii]; + PairParameters &p = pairParameters[iparam_ii]; // accumulate bondorder zeta for each i-j interaction via loop over k @@ -312,7 +312,7 @@ void PairPolymorphic::compute(int eflag, int vflag) ktype = map[type[k]]; iparam_kk = elem2param[ktype][ktype]; - PairParameters & q = pairParameters[iparam_kk]; + PairParameters &q = pairParameters[iparam_kk]; (q.W)->value2(drW[kk],wfac,1,fpair,0); @@ -339,7 +339,7 @@ void PairPolymorphic::compute(int eflag, int vflag) delr2[2] = -delzW[kk]; iparam_kk = elem2param[ktype][ktype]; - PairParameters & q = pairParameters[iparam_kk]; + PairParameters &q = pairParameters[iparam_kk]; (q.W)->value2(drW[kk],wfac,0,fpair,1); fpair = -prefactor*fpair/drW[kk]; @@ -362,7 +362,7 @@ void PairPolymorphic::compute(int eflag, int vflag) jtype = map[type[j]]; iparam_ij = elem2param[itype][jtype]; - PairParameters & p = pairParameters[iparam_ij]; + PairParameters &p = pairParameters[iparam_ij]; delr1[0] = -delxV[jj]; delr1[1] = -delyV[jj]; @@ -379,7 +379,7 @@ void PairPolymorphic::compute(int eflag, int vflag) if (j == k) continue; ktype = map[type[k]]; iparam_ijk = elem3param[jtype][itype][ktype]; - TripletParameters & trip = tripletParameters[iparam_ijk]; + TripletParameters &trip = tripletParameters[iparam_ijk]; if ((trip.G)->get_vmax() <= epsilon) continue; numneighW1 = numneighW1 + 1; @@ -394,7 +394,7 @@ void PairPolymorphic::compute(int eflag, int vflag) delr1[2]*delr2[2]) / (r1*r2); iparam_ik = elem2param[itype][ktype]; - PairParameters & q = pairParameters[iparam_ik]; + PairParameters &q = pairParameters[iparam_ik]; (q.W)->value2(r2,wfac,1,fpair,0); (trip.P)->value2(r1-(p.xi)*r2,pfac,1,fpair,0); @@ -428,7 +428,7 @@ void PairPolymorphic::compute(int eflag, int vflag) k = firstneighW[kk]; ktype = map[type[k]]; iparam_ijk = elem3param[jtype][itype][ktype]; - TripletParameters & trip = tripletParameters[iparam_ijk]; + TripletParameters &trip = tripletParameters[iparam_ijk]; delr2[0] = -delxW[kk]; delr2[1] = -delyW[kk]; @@ -436,7 +436,7 @@ void PairPolymorphic::compute(int eflag, int vflag) r2 = drW[kk]; iparam_ik = elem2param[itype][ktype]; - PairParameters & q = pairParameters[iparam_ik]; + PairParameters &q = pairParameters[iparam_ik]; attractive(&p,&q,&trip,prefactor,r1,r2,delr1,delr2,fi,fj,fk); @@ -607,7 +607,7 @@ void PairPolymorphic::read_file(char *file) tripletParameters = new TripletParameters[ntriple]; for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; + PairParameters &p = pairParameters[i]; values = reader->next_values(2); p.cut = values.next_double(); p.cutsq = p.cut*p.cut; @@ -641,28 +641,22 @@ void PairPolymorphic::read_file(char *file) // start reading tabular functions double * singletable = new double[nr]; for (int i = 0; i < npair; i++) { // U - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + PairParameters &p = pairParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.U = new TabularFunction; (p.U)->set_values(nr,0.0,p.cut,singletable); } for (int i = 0; i < npair; i++) { // V - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + PairParameters &p = pairParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.V = new TabularFunction; (p.V)->set_values(nr,0.0,p.cut,singletable); } for (int i = 0; i < npair; i++) { // W - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + PairParameters &p = pairParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.W = new TabularFunction; (p.W)->set_values(nr,0.0,p.cut,singletable); @@ -670,34 +664,30 @@ void PairPolymorphic::read_file(char *file) cutmax = 0.0; for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; + PairParameters &p = pairParameters[i]; if (p.cut > cutmax) cutmax = p.cut; } cutmaxsq = cutmax*cutmax; if (eta != 3) { for (int j = 0; j < nelements; j++) { // P - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { - TripletParameters & p = tripletParameters[i*nelements*nelements+j*nelements+j]; + TripletParameters &p = tripletParameters[i*nelements*nelements+j*nelements+j]; p.P = new TabularFunction; (p.P)->set_values(nr,-cutmax,cutmax,singletable); } } for (int j = 0; j < nelements-1; j++) { // P for (int k = j+1; k < nelements; k++) { - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); for (int i = 0; i < nelements; i++) { - TripletParameters & p = tripletParameters[i*nelements*nelements+j*nelements+k]; + TripletParameters &p = tripletParameters[i*nelements*nelements+j*nelements+k]; p.P = new TabularFunction; (p.P)->set_values(nr,-cutmax,cutmax,singletable); - TripletParameters & q = tripletParameters[i*nelements*nelements+k*nelements+j]; + TripletParameters &q = tripletParameters[i*nelements*nelements+k*nelements+j]; q.P = new TabularFunction; (q.P)->set_values(nr,-cutmax,cutmax,singletable); } @@ -706,10 +696,8 @@ void PairPolymorphic::read_file(char *file) } if (eta == 3) { for (int i = 0; i < ntriple; i++) { // P - TripletParameters & p = tripletParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, nr); - } + TripletParameters &p = tripletParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, nr); MPI_Bcast(singletable,nr,MPI_DOUBLE,0,world); p.P = new TabularFunction; (p.P)->set_values(nr,-cutmax,cutmax,singletable); @@ -718,10 +706,8 @@ void PairPolymorphic::read_file(char *file) delete[] singletable; singletable = new double[ng]; for (int i = 0; i < ntriple; i++) { // G - TripletParameters & p = tripletParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, ng); - } + TripletParameters &p = tripletParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, ng); MPI_Bcast(singletable,ng,MPI_DOUBLE,0,world); p.G = new TabularFunction; (p.G)->set_values(ng,-1.0,1.0,singletable); @@ -729,22 +715,18 @@ void PairPolymorphic::read_file(char *file) delete[] singletable; singletable = new double[nx]; for (int i = 0; i < npair; i++) { // F - PairParameters & p = pairParameters[i]; - if (comm->me == 0) { - reader->next_dvector(singletable, nx); - } + PairParameters &p = pairParameters[i]; + if (comm->me == 0) reader->next_dvector(singletable, nx); MPI_Bcast(singletable,nx,MPI_DOUBLE,0,world); p.F = new TabularFunction; (p.F)->set_values(nx,0.0,maxX,singletable); } delete[] singletable; - if (comm->me == 0) { - delete reader; - } + if (comm->me == 0) delete reader; // recalculate cutoffs of all params for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; + PairParameters &p = pairParameters[i]; p.cut = (p.U)->get_xmax(); if (p.cut < (p.V)->get_xmax()) p.cut = (p.V)->get_xmax(); if (p.cut < (p.W)->get_xmax()) p.cut = (p.W)->get_xmax(); @@ -754,7 +736,7 @@ void PairPolymorphic::read_file(char *file) // set cutmax to max of all params cutmax = 0.0; for (int i = 0; i < npair; i++) { - PairParameters & p = pairParameters[i]; + PairParameters &p = pairParameters[i]; if (cutmax < p.cut) cutmax = p.cut; } cutmaxsq = cutmax*cutmax; @@ -898,7 +880,7 @@ void PairPolymorphic::write_tables(int npts) elements[j],comm->me); fp = fopen(filename.c_str(), "w"); int iparam_ij = elem2param[i][j]; - PairParameters & pair = pairParameters[iparam_ij]; + PairParameters &pair = pairParameters[iparam_ij]; xmin = (pair.U)->get_xmin(); xmax = (pair.U)->get_xmax(); double xl = xmax - xmin; @@ -909,7 +891,8 @@ void PairPolymorphic::write_tables(int npts) (pair.U)->value2(x, uf, 1, ufp, 1); (pair.V)->value2(x, vf, 1, vfp, 1); (pair.W)->value2(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); + fprintf(fp,"%12.4f %12.4f %12.4f %12.4f %12.4f %12.4f %12.4f \n", + x,uf,vf,wf,ufp,vfp,wfp); } fclose(fp); } @@ -921,7 +904,7 @@ void PairPolymorphic::write_tables(int npts) elements[k],comm->me); fp = fopen(filename.c_str(), "w"); int iparam_ij = elem3param[i][j][k]; - TripletParameters & pair = tripletParameters[iparam_ij]; + TripletParameters &pair = tripletParameters[iparam_ij]; xmin = (pair.P)->get_xmin(); xmax = (pair.P)->get_xmax(); double xl = xmax - xmin; @@ -943,7 +926,7 @@ void PairPolymorphic::write_tables(int npts) elements[k],comm->me); fp = fopen(filename.c_str(), "w"); int iparam_ij = elem3param[i][j][k]; - TripletParameters & pair = tripletParameters[iparam_ij]; + TripletParameters &pair = tripletParameters[iparam_ij]; xmin = (pair.G)->get_xmin(); xmax = (pair.G)->get_xmax(); for (int n = 0; n < npts; n++) { @@ -961,7 +944,7 @@ void PairPolymorphic::write_tables(int npts) elements[j],comm->me); fp = fopen(filename.c_str(), "w"); int iparam_ij = elem2param[i][j]; - PairParameters & pair = pairParameters[iparam_ij]; + PairParameters &pair = pairParameters[iparam_ij]; xmin = (pair.F)->get_xmin(); xmax = (pair.F)->get_xmax(); double xl = xmax - xmin; diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h index 73b4260744..504253f589 100644 --- a/src/MANYBODY/pair_polymorphic.h +++ b/src/MANYBODY/pair_polymorphic.h @@ -21,7 +21,6 @@ PairStyle(polymorphic,PairPolymorphic) #define LMP_PAIR_POLYMORPHIC_H #include "pair.h" -#include namespace LAMMPS_NS { // forward declaration