ICODE-ADC/lammps
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a few more programming style changes

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This commit is contained in:
Axel Kohlmeyer
2022-07-09 16:06:21 -04:00
parent b4424e77b1
commit 9f309d56fe
1 changed files with 12 additions and 12 deletions
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24
src/ML-SNAP/compute_snap.cpp
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@ -14,17 +14,17 @@
#include "compute_snap.h"
#include "sna.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "force.h"
#include "pair.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "force.h"
#include "memory.h"
#include "modify.h"
#include "neigh_list.h"
#include "neighbor.h"
#include "pair.h"
#include "sna.h"
#include "update.h"
#include <cstring>
@ -207,7 +207,7 @@ ComputeSnap::ComputeSnap(LAMMPS *lmp, int narg, char **arg) :
if (bikflag) bik_rows = natoms;
dgrad_rows = ndims_force*natoms;
size_array_rows = bik_rows+dgrad_rows + ndims_virial;
if (dgradflag){
if (dgradflag) {
size_array_rows = bik_rows + 3*natoms*natoms + 1;
size_array_cols = nvalues + 3;
error->warning(FLERR,"dgradflag=1 creates a N^2 array, beware of large systems.");
@ -360,7 +360,7 @@ void ComputeSnap::compute_array()
const int typeoffset_local = ndims_peratom*nvalues*(itype-1);
const int typeoffset_global = nvalues*(itype-1);
if (dgradflag){
if (dgradflag) {
// dBi/dRi tags
@ -376,7 +376,7 @@ void ComputeSnap::compute_array()
// dBi/dRj tags
for (int j=0; j<natoms; j++){
for (int j=0; j<natoms; j++) {
snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][0] = atom->tag[i]-1;
snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][1] = j;
snap[bik_rows + ((j)*3*natoms) + 3*(atom->tag[i]-1) + 0][2] = 0;
@ -593,7 +593,7 @@ void ComputeSnap::compute_array()
// for dgradflag=1, put forces at first 3 columns of bik rows
for (int i=0; i<atom->nlocal; i++){
for (int i=0; i<atom->nlocal; i++) {
int iglobal = atom->tag[i];
snap[iglobal-1][0+0] = atom->f[i][0];
snap[iglobal-1][0+1] = atom->f[i][1];