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NULL -> nullptr, and coding style updates

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This commit is contained in:
Axel Kohlmeyer
2021-07-03 15:50:09 -04:00
parent 3b480397d1
commit 9996d7eaad
3 changed files with 180 additions and 187 deletions
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24
src/ML-RANN/pair_rann.cpp
View File

@ -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<std::string> line,std::vector<std::string
(*linenum)++;
Tokenizer values1 = Tokenizer(linetemp,": ,\t_\n");
line1 = values1.as_vector();
if (ptr==NULL)error->one(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<net[l].dimensions[i];k++) {
@ -575,7 +575,7 @@ void PairRANN::read_activation_functions(std::vector<std::string> line,std::vect
for (l=0;l<nelements;l++) {
if (line[1].compare(elements[l])==0) {
if (net[l].layers==0)error->one(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;
}

3
src/USER-MISC/pair_wf_cut.cpp
View File

@ -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;
}

340
src/compute_property_local.cpp
View File

@ -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 <cstring>
#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 <cstring>
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++) {