diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index 66e5bb107e..2fe8f4d0c1 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -81,8 +81,8 @@ PairRANN::PairRANN(LAMMPS *lmp) : Pair(lmp) manybody_flag = 1; allocated = 0; nelements = -1; - elements = NULL; - mass = NULL; + elements = nullptr; + mass = nullptr; // set comm size needed by this Pair // comm unused for now. @@ -304,7 +304,7 @@ void PairRANN::read_file(char *filename) while (eof == 0) { ptr=fgets(linetemp,longline,fp); linenum++; - if (ptr == NULL) { + if (ptr == nullptr) { if (check_potential()) { error->one(FLERR,"Invalid syntax in potential file, values are inconsistent or missing"); } @@ -345,7 +345,7 @@ void PairRANN::read_file(char *filename) strtemp=utils::trim_comment(linetemp); linenum++; } - if (ptr == NULL) { + if (ptr == nullptr) { if (check_potential()) { error->one(FLERR,"Invalid syntax in potential file, values are inconsistent or missing"); } @@ -532,7 +532,7 @@ void PairRANN::read_weight(std::vector line,std::vectorone(filename,*linenum,"unexpected end of potential file!"); + if (ptr==nullptr)error->one(filename,*linenum,"unexpected end of potential file!"); nwords = line1.size(); if (nwords != net[l].dimensions[i])error->one(filename,*linenum,"invalid weights per line"); for (k=0;k line,std::vect for (l=0;lone(filename,linenum-1,"networklayers must be defined before activation functions."); - i = strtol(line[2].c_str(),NULL,10); + i = strtol(line[2].c_str(),nullptr,10); if (i>=net[l].layers || i<0)error->one(filename,linenum-1,"invalid activation layer"); delete activation[l][i]; activation[l][i]=create_activation(line1[0].c_str()); @@ -1232,10 +1232,8 @@ RANN::Fingerprint *PairRANN::create_fingerprint(const char *style) else if (strcmp(style,"bondspin")==0) { return new RANN::Fingerprint_bondspin(this); } - char str[128]; - sprintf(str,"Unknown fingerprint style %s",style); - error->one(FLERR,str); - return NULL; + error->one(FLERR,"Unknown fingerprint style {}",style); + return nullptr; } @@ -1247,9 +1245,7 @@ RANN::Activation *PairRANN::create_activation(const char *style) else if (strcmp(style,"sigI")==0) { return new RANN::Activation_sigI(this); } - char str[128]; - sprintf(str,"Unknown activation style %s",style); - error->one(FLERR,str); - return NULL; + error->one(FLERR,"Unknown activation style {}",style); + return nullptr; } diff --git a/src/USER-MISC/pair_wf_cut.cpp b/src/USER-MISC/pair_wf_cut.cpp index cf2813ab5a..2fb363a161 100644 --- a/src/USER-MISC/pair_wf_cut.cpp +++ b/src/USER-MISC/pair_wf_cut.cpp @@ -15,6 +15,7 @@ /* ---------------------------------------------------------------------- Contributing Author: Xipeng Wang, Simon Ramirez-Hinestrosa ------------------------------------------------------------------------- */ + #include "pair_wf_cut.h" #include "atom.h" @@ -391,5 +392,5 @@ void *PairWFCut::extract(const char *str, int &dim) if (strcmp(str,"sigma") == 0) return (void *) sigma; if (strcmp(str,"nu") == 0) return (void *) nu; if (strcmp(str,"mu") == 0) return (void *) mu; - return NULL; + return nullptr; } diff --git a/src/compute_property_local.cpp b/src/compute_property_local.cpp index 7fd6d876ed..fce18fecd1 100644 --- a/src/compute_property_local.cpp +++ b/src/compute_property_local.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -13,32 +12,34 @@ ------------------------------------------------------------------------- */ #include "compute_property_local.h" -#include + #include "atom.h" #include "atom_vec.h" -#include "update.h" -#include "force.h" -#include "pair.h" -#include "neighbor.h" -#include "neigh_request.h" -#include "neigh_list.h" -#include "memory.h" #include "error.h" +#include "force.h" +#include "memory.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" +#include "pair.h" +#include "update.h" + +#include using namespace LAMMPS_NS; -enum{NONE,NEIGH,PAIR,BOND,ANGLE,DIHEDRAL,IMPROPER}; -enum{TYPE,RADIUS}; +enum { NONE, NEIGH, PAIR, BOND, ANGLE, DIHEDRAL, IMPROPER }; +enum { TYPE, RADIUS }; #define DELTA 10000 /* ---------------------------------------------------------------------- */ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), - vlocal(NULL), alocal(NULL), indices(NULL), pack_choice(NULL) + Compute(lmp, narg, arg), vlocal(nullptr), alocal(nullptr), indices(nullptr), + pack_choice(nullptr) { - if (narg < 4) error->all(FLERR,"Illegal compute property/local command"); + if (narg < 4) error->all(FLERR, "Illegal compute property/local command"); local_flag = 1; nvalues = narg - 3; @@ -50,220 +51,198 @@ ComputePropertyLocal::ComputePropertyLocal(LAMMPS *lmp, int narg, char **arg) : nvalues = 0; int iarg = 3; while (iarg < narg) { - i = iarg-3; + i = iarg - 3; - if (strcmp(arg[iarg],"natom1") == 0) { + if (strcmp(arg[iarg], "natom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_patom1; if (kindflag != NONE && kindflag != NEIGH) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = NEIGH; - } else if (strcmp(arg[iarg],"natom2") == 0) { + } else if (strcmp(arg[iarg], "natom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_patom2; if (kindflag != NONE && kindflag != NEIGH) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = NEIGH; - } else if (strcmp(arg[iarg],"ntype1") == 0) { + } else if (strcmp(arg[iarg], "ntype1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_ptype1; if (kindflag != NONE && kindflag != NEIGH) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = NEIGH; - } else if (strcmp(arg[iarg],"ntype2") == 0) { + } else if (strcmp(arg[iarg], "ntype2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_ptype2; if (kindflag != NONE && kindflag != NEIGH) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = NEIGH; - } else if (strcmp(arg[iarg],"patom1") == 0) { + } else if (strcmp(arg[iarg], "patom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_patom1; if (kindflag != NONE && kindflag != PAIR) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = PAIR; - } else if (strcmp(arg[iarg],"patom2") == 0) { + } else if (strcmp(arg[iarg], "patom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_patom2; if (kindflag != NONE && kindflag != PAIR) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = PAIR; - } else if (strcmp(arg[iarg],"ptype1") == 0) { + } else if (strcmp(arg[iarg], "ptype1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_ptype1; if (kindflag != NONE && kindflag != PAIR) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = PAIR; - } else if (strcmp(arg[iarg],"ptype2") == 0) { + } else if (strcmp(arg[iarg], "ptype2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_ptype2; if (kindflag != NONE && kindflag != PAIR) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = PAIR; - } else if (strcmp(arg[iarg],"batom1") == 0) { + } else if (strcmp(arg[iarg], "batom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_batom1; if (kindflag != NONE && kindflag != BOND) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = BOND; - } else if (strcmp(arg[iarg],"batom2") == 0) { + } else if (strcmp(arg[iarg], "batom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_batom2; if (kindflag != NONE && kindflag != BOND) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = BOND; - } else if (strcmp(arg[iarg],"btype") == 0) { + } else if (strcmp(arg[iarg], "btype") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_btype; if (kindflag != NONE && kindflag != BOND) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = BOND; - } else if (strcmp(arg[iarg],"aatom1") == 0) { + } else if (strcmp(arg[iarg], "aatom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_aatom1; if (kindflag != NONE && kindflag != ANGLE) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = ANGLE; - } else if (strcmp(arg[iarg],"aatom2") == 0) { + } else if (strcmp(arg[iarg], "aatom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_aatom2; if (kindflag != NONE && kindflag != ANGLE) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = ANGLE; - } else if (strcmp(arg[iarg],"aatom3") == 0) { + } else if (strcmp(arg[iarg], "aatom3") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_aatom3; if (kindflag != NONE && kindflag != ANGLE) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = ANGLE; - } else if (strcmp(arg[iarg],"atype") == 0) { + } else if (strcmp(arg[iarg], "atype") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_atype; if (kindflag != NONE && kindflag != ANGLE) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = ANGLE; - } else if (strcmp(arg[iarg],"datom1") == 0) { + } else if (strcmp(arg[iarg], "datom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_datom1; if (kindflag != NONE && kindflag != DIHEDRAL) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = DIHEDRAL; - } else if (strcmp(arg[iarg],"datom2") == 0) { + } else if (strcmp(arg[iarg], "datom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_datom2; if (kindflag != NONE && kindflag != DIHEDRAL) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = DIHEDRAL; - } else if (strcmp(arg[iarg],"datom3") == 0) { + } else if (strcmp(arg[iarg], "datom3") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_datom3; if (kindflag != NONE && kindflag != DIHEDRAL) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = DIHEDRAL; - } else if (strcmp(arg[iarg],"datom4") == 0) { + } else if (strcmp(arg[iarg], "datom4") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_datom4; if (kindflag != NONE && kindflag != DIHEDRAL) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = DIHEDRAL; - } else if (strcmp(arg[iarg],"dtype") == 0) { + } else if (strcmp(arg[iarg], "dtype") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_dtype; if (kindflag != NONE && kindflag != DIHEDRAL) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = DIHEDRAL; - } else if (strcmp(arg[iarg],"iatom1") == 0) { + } else if (strcmp(arg[iarg], "iatom1") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_iatom1; if (kindflag != NONE && kindflag != IMPROPER) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = IMPROPER; - } else if (strcmp(arg[iarg],"iatom2") == 0) { + } else if (strcmp(arg[iarg], "iatom2") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_iatom2; if (kindflag != NONE && kindflag != IMPROPER) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = IMPROPER; - } else if (strcmp(arg[iarg],"iatom3") == 0) { + } else if (strcmp(arg[iarg], "iatom3") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_iatom3; if (kindflag != NONE && kindflag != IMPROPER) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = IMPROPER; - } else if (strcmp(arg[iarg],"iatom4") == 0) { + } else if (strcmp(arg[iarg], "iatom4") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_iatom4; if (kindflag != NONE && kindflag != IMPROPER) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = IMPROPER; - } else if (strcmp(arg[iarg],"itype") == 0) { + } else if (strcmp(arg[iarg], "itype") == 0) { pack_choice[i] = &ComputePropertyLocal::pack_itype; if (kindflag != NONE && kindflag != IMPROPER) - error->all(FLERR, - "Compute property/local cannot use these inputs together"); + error->all(FLERR, "Compute property/local cannot use these inputs together"); kindflag = IMPROPER; - } else break; + } else + break; nvalues++; iarg++; } - if (nvalues == 1) size_local_cols = 0; - else size_local_cols = nvalues; + if (nvalues == 1) + size_local_cols = 0; + else + size_local_cols = nvalues; // optional args cutstyle = TYPE; while (iarg < narg) { - if (strcmp(arg[iarg],"cutoff") == 0) { - if (iarg+2 > narg) - error->all(FLERR,"Illegal compute property/local command"); - if (strcmp(arg[iarg+1],"type") == 0) cutstyle = TYPE; - else if (strcmp(arg[iarg+1],"radius") == 0) cutstyle = RADIUS; - else error->all(FLERR,"Illegal compute property/local command"); + if (strcmp(arg[iarg], "cutoff") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal compute property/local command"); + if (strcmp(arg[iarg + 1], "type") == 0) + cutstyle = TYPE; + else if (strcmp(arg[iarg + 1], "radius") == 0) + cutstyle = RADIUS; + else + error->all(FLERR, "Illegal compute property/local command"); iarg += 2; - } else error->all(FLERR,"Illegal compute property/local command"); + } else + error->all(FLERR, "Illegal compute property/local command"); } // error check - if (atom->molecular == 2 && (kindflag == BOND || kindflag == ANGLE || - kindflag == DIHEDRAL || kindflag == IMPROPER)) - error->all(FLERR,"Compute property/local does not (yet) work " + if (atom->molecular == 2 && + (kindflag == BOND || kindflag == ANGLE || kindflag == DIHEDRAL || kindflag == IMPROPER)) + error->all(FLERR, + "Compute property/local does not (yet) work " "with atom_style template"); if (kindflag == BOND && atom->avec->bonds_allow == 0) - error->all(FLERR, - "Compute property/local for property that isn't allocated"); + error->all(FLERR, "Compute property/local for property that isn't allocated"); if (kindflag == ANGLE && atom->avec->angles_allow == 0) - error->all(FLERR, - "Compute property/local for property that isn't allocated"); + error->all(FLERR, "Compute property/local for property that isn't allocated"); if (kindflag == DIHEDRAL && atom->avec->dihedrals_allow == 0) - error->all(FLERR, - "Compute property/local for property that isn't allocated"); + error->all(FLERR, "Compute property/local for property that isn't allocated"); if (kindflag == IMPROPER && atom->avec->impropers_allow == 0) - error->all(FLERR, - "Compute property/local for property that isn't allocated"); + error->all(FLERR, "Compute property/local for property that isn't allocated"); if (cutstyle == RADIUS && !atom->radius_flag) - error->all(FLERR,"Compute property/local requires atom attribute radius"); + error->all(FLERR, "Compute property/local requires atom attribute radius"); nmax = 0; - vlocal = NULL; - alocal = NULL; + vlocal = nullptr; + alocal = nullptr; } /* ---------------------------------------------------------------------- */ ComputePropertyLocal::~ComputePropertyLocal() { - delete [] pack_choice; + delete[] pack_choice; memory->destroy(vlocal); memory->destroy(alocal); memory->destroy(indices); @@ -274,10 +253,10 @@ ComputePropertyLocal::~ComputePropertyLocal() void ComputePropertyLocal::init() { if (kindflag == NEIGH || kindflag == PAIR) { - if (force->pair == NULL) - error->all(FLERR,"No pair style is defined for compute property/local"); + if (force->pair == nullptr) + error->all(FLERR, "No pair style is defined for compute property/local"); if (force->pair->single_enable == 0) - error->all(FLERR,"Pair style does not support compute property/local"); + error->all(FLERR, "Pair style does not support compute property/local"); } // for NEIGH/PAIR need an occasional half neighbor list @@ -285,7 +264,7 @@ void ComputePropertyLocal::init() // this should enable it to always be a copy list (e.g. for granular pstyle) if (kindflag == NEIGH || kindflag == PAIR) { - int irequest = neighbor->request(this,instance_me); + int irequest = neighbor->request(this, instance_me); neighbor->requests[irequest]->pair = 0; neighbor->requests[irequest]->compute = 1; neighbor->requests[irequest]->occasional = 1; @@ -296,12 +275,18 @@ void ComputePropertyLocal::init() // do initial memory allocation so that memory_usage() is correct // cannot be done yet for NEIGH/PAIR, since neigh list does not exist - if (kindflag == NEIGH) ncount = 0; - else if (kindflag == PAIR) ncount = 0; - else if (kindflag == BOND) ncount = count_bonds(0); - else if (kindflag == ANGLE) ncount = count_angles(0); - else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0); - else if (kindflag == IMPROPER) ncount = count_impropers(0); + if (kindflag == NEIGH) + ncount = 0; + else if (kindflag == PAIR) + ncount = 0; + else if (kindflag == BOND) + ncount = count_bonds(0); + else if (kindflag == ANGLE) + ncount = count_angles(0); + else if (kindflag == DIHEDRAL) + ncount = count_dihedrals(0); + else if (kindflag == IMPROPER) + ncount = count_impropers(0); if (ncount > nmax) reallocate(ncount); size_local_rows = ncount; @@ -322,22 +307,34 @@ void ComputePropertyLocal::compute_local() // count local entries and generate list of indices - if (kindflag == NEIGH) ncount = count_pairs(0,0); - else if (kindflag == PAIR) ncount = count_pairs(0,1); - else if (kindflag == BOND) ncount = count_bonds(0); - else if (kindflag == ANGLE) ncount = count_angles(0); - else if (kindflag == DIHEDRAL) ncount = count_dihedrals(0); - else if (kindflag == IMPROPER) ncount = count_impropers(0); + if (kindflag == NEIGH) + ncount = count_pairs(0, 0); + else if (kindflag == PAIR) + ncount = count_pairs(0, 1); + else if (kindflag == BOND) + ncount = count_bonds(0); + else if (kindflag == ANGLE) + ncount = count_angles(0); + else if (kindflag == DIHEDRAL) + ncount = count_dihedrals(0); + else if (kindflag == IMPROPER) + ncount = count_impropers(0); if (ncount > nmax) reallocate(ncount); size_local_rows = ncount; - if (kindflag == NEIGH) ncount = count_pairs(1,0); - else if (kindflag == PAIR) ncount = count_pairs(1,1); - else if (kindflag == BOND) ncount = count_bonds(1); - else if (kindflag == ANGLE) ncount = count_angles(1); - else if (kindflag == DIHEDRAL) ncount = count_dihedrals(1); - else if (kindflag == IMPROPER) ncount = count_impropers(1); + if (kindflag == NEIGH) + ncount = count_pairs(1, 0); + else if (kindflag == PAIR) + ncount = count_pairs(1, 1); + else if (kindflag == BOND) + ncount = count_bonds(1); + else if (kindflag == ANGLE) + ncount = count_angles(1); + else if (kindflag == DIHEDRAL) + ncount = count_dihedrals(1); + else if (kindflag == IMPROPER) + ncount = count_impropers(1); // fill vector or array with local values @@ -346,8 +343,7 @@ void ComputePropertyLocal::compute_local() (this->*pack_choice[0])(0); } else { if (alocal) buf = &alocal[0][0]; - for (int n = 0; n < nvalues; n++) - (this->*pack_choice[n])(n); + for (int n = 0; n < nvalues; n++) (this->*pack_choice[n])(n); } } @@ -361,10 +357,10 @@ void ComputePropertyLocal::compute_local() int ComputePropertyLocal::count_pairs(int allflag, int forceflag) { - int i,j,m,ii,jj,inum,jnum,itype,jtype; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,rsq,radsum; - int *ilist,*jlist,*numneigh,**firstneigh; + int i, j, m, ii, jj, inum, jnum, itype, jtype; + tagint itag, jtag; + double xtmp, ytmp, ztmp, delx, dely, delz, rsq, radsum; + int *ilist, *jlist, *numneigh, **firstneigh; double **x = atom->x; double *radius = atom->radius; @@ -415,9 +411,9 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag) if (newton_pair == 0 && j >= nlocal) { jtag = tag[j]; if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; + if ((itag + jtag) % 2 == 0) continue; } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; + if ((itag + jtag) % 2 == 1) continue; } else { if (x[j][2] < ztmp) continue; if (x[j][2] == ztmp) { @@ -430,14 +426,14 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; + rsq = delx * delx + dely * dely + delz * delz; jtype = type[j]; if (forceflag) { if (cutstyle == TYPE) { if (rsq >= cutsq[itype][jtype]) continue; } else { radsum = radius[i] + radius[j]; - if (rsq >= radsum*radsum) continue; + if (rsq >= radsum * radsum) continue; } } @@ -463,7 +459,7 @@ int ComputePropertyLocal::count_pairs(int allflag, int forceflag) int ComputePropertyLocal::count_bonds(int flag) { - int i,atom1,atom2; + int i, atom1, atom2; int *num_bond = atom->num_bond; tagint **bond_atom = atom->bond_atom; @@ -504,7 +500,7 @@ int ComputePropertyLocal::count_bonds(int flag) int ComputePropertyLocal::count_angles(int flag) { - int i,atom1,atom2,atom3; + int i, atom1, atom2, atom3; int *num_angle = atom->num_angle; tagint **angle_atom1 = atom->angle_atom1; @@ -546,7 +542,7 @@ int ComputePropertyLocal::count_angles(int flag) int ComputePropertyLocal::count_dihedrals(int flag) { - int i,atom1,atom2,atom3,atom4; + int i, atom1, atom2, atom3, atom4; int *num_dihedral = atom->num_dihedral; tagint **dihedral_atom1 = atom->dihedral_atom1; @@ -589,7 +585,7 @@ int ComputePropertyLocal::count_dihedrals(int flag) int ComputePropertyLocal::count_impropers(int flag) { - int i,atom1,atom2,atom3,atom4; + int i, atom1, atom2, atom3, atom4; int *num_improper = atom->num_improper; tagint **improper_atom1 = atom->improper_atom1; @@ -633,16 +629,16 @@ void ComputePropertyLocal::reallocate(int n) if (nvalues == 1) { memory->destroy(vlocal); - memory->create(vlocal,nmax,"property/local:vector_local"); + memory->create(vlocal, nmax, "property/local:vector_local"); vector_local = vlocal; } else { memory->destroy(alocal); - memory->create(alocal,nmax,nvalues,"property/local:array_local"); + memory->create(alocal, nmax, nvalues, "property/local:array_local"); array_local = alocal; } memory->destroy(indices); - memory->create(indices,nmax,2,"property/local:indices"); + memory->create(indices, nmax, 2, "property/local:indices"); } /* ---------------------------------------------------------------------- @@ -651,8 +647,8 @@ void ComputePropertyLocal::reallocate(int n) double ComputePropertyLocal::memory_usage() { - double bytes = (double)nmax*nvalues * sizeof(double); - bytes += (double)nmax*2 * sizeof(int); + double bytes = (double) nmax * nvalues * sizeof(double); + bytes += (double) nmax * 2 * sizeof(int); return bytes; } @@ -736,7 +732,7 @@ void ComputePropertyLocal::pack_batom1(int n) void ComputePropertyLocal::pack_batom2(int n) { - int i,j; + int i, j; tagint **bond_atom = atom->bond_atom; for (int m = 0; m < ncount; m++) { @@ -751,7 +747,7 @@ void ComputePropertyLocal::pack_batom2(int n) void ComputePropertyLocal::pack_btype(int n) { - int i,j; + int i, j; int **bond_type = atom->bond_type; for (int m = 0; m < ncount; m++) { @@ -766,7 +762,7 @@ void ComputePropertyLocal::pack_btype(int n) void ComputePropertyLocal::pack_aatom1(int n) { - int i,j; + int i, j; tagint **angle_atom1 = atom->angle_atom1; for (int m = 0; m < ncount; m++) { @@ -781,7 +777,7 @@ void ComputePropertyLocal::pack_aatom1(int n) void ComputePropertyLocal::pack_aatom2(int n) { - int i,j; + int i, j; tagint **angle_atom2 = atom->angle_atom2; for (int m = 0; m < ncount; m++) { @@ -796,7 +792,7 @@ void ComputePropertyLocal::pack_aatom2(int n) void ComputePropertyLocal::pack_aatom3(int n) { - int i,j; + int i, j; tagint **angle_atom3 = atom->angle_atom3; for (int m = 0; m < ncount; m++) { @@ -811,7 +807,7 @@ void ComputePropertyLocal::pack_aatom3(int n) void ComputePropertyLocal::pack_atype(int n) { - int i,j; + int i, j; int **angle_type = atom->angle_type; for (int m = 0; m < ncount; m++) { @@ -826,7 +822,7 @@ void ComputePropertyLocal::pack_atype(int n) void ComputePropertyLocal::pack_datom1(int n) { - int i,j; + int i, j; tagint **dihedral_atom1 = atom->dihedral_atom1; for (int m = 0; m < ncount; m++) { @@ -841,7 +837,7 @@ void ComputePropertyLocal::pack_datom1(int n) void ComputePropertyLocal::pack_datom2(int n) { - int i,j; + int i, j; tagint **dihedral_atom2 = atom->dihedral_atom2; for (int m = 0; m < ncount; m++) { @@ -856,7 +852,7 @@ void ComputePropertyLocal::pack_datom2(int n) void ComputePropertyLocal::pack_datom3(int n) { - int i,j; + int i, j; tagint **dihedral_atom3 = atom->dihedral_atom3; for (int m = 0; m < ncount; m++) { @@ -871,7 +867,7 @@ void ComputePropertyLocal::pack_datom3(int n) void ComputePropertyLocal::pack_datom4(int n) { - int i,j; + int i, j; tagint **dihedral_atom4 = atom->dihedral_atom4; for (int m = 0; m < ncount; m++) { @@ -886,7 +882,7 @@ void ComputePropertyLocal::pack_datom4(int n) void ComputePropertyLocal::pack_dtype(int n) { - int i,j; + int i, j; int **dihedral_type = atom->dihedral_type; for (int m = 0; m < ncount; m++) { @@ -901,7 +897,7 @@ void ComputePropertyLocal::pack_dtype(int n) void ComputePropertyLocal::pack_iatom1(int n) { - int i,j; + int i, j; tagint **improper_atom1 = atom->improper_atom1; for (int m = 0; m < ncount; m++) { @@ -916,7 +912,7 @@ void ComputePropertyLocal::pack_iatom1(int n) void ComputePropertyLocal::pack_iatom2(int n) { - int i,j; + int i, j; tagint **improper_atom2 = atom->improper_atom2; for (int m = 0; m < ncount; m++) { @@ -931,7 +927,7 @@ void ComputePropertyLocal::pack_iatom2(int n) void ComputePropertyLocal::pack_iatom3(int n) { - int i,j; + int i, j; tagint **improper_atom3 = atom->improper_atom3; for (int m = 0; m < ncount; m++) { @@ -946,7 +942,7 @@ void ComputePropertyLocal::pack_iatom3(int n) void ComputePropertyLocal::pack_iatom4(int n) { - int i,j; + int i, j; tagint **improper_atom4 = atom->improper_atom4; for (int m = 0; m < ncount; m++) { @@ -961,7 +957,7 @@ void ComputePropertyLocal::pack_iatom4(int n) void ComputePropertyLocal::pack_itype(int n) { - int i,j; + int i, j; int **improper_type = atom->improper_type; for (int m = 0; m < ncount; m++) {