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Small tweak

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This commit is contained in:
Stan Gerald Moore
2022-07-08 09:50:19 -06:00
parent de274cddef
commit d6426d5e42
2 changed files with 10 additions and 16 deletions
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25
src/pair_hybrid.cpp
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@ -41,7 +41,6 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
outerflag = 0;
respaflag = 0;
style_cutoff_flag = 1;
}
/* ---------------------------------------------------------------------- */
@ -57,8 +56,7 @@ PairHybrid::~PairHybrid()
}
}
delete[] styles;
if (style_cutoff_flag)
delete[] cutmax_style;
delete[] cutmax_style;
delete[] keywords;
delete[] multiple;
@ -301,10 +299,8 @@ void PairHybrid::settings(int narg, char **arg)
// allocate list of sub-styles as big as possibly needed if no extra args
styles = new Pair *[narg];
if (style_cutoff_flag) {
cutmax_style = new double[narg];
memset(cutmax_style, 0.0, narg*sizeof(double));
}
cutmax_style = new double[narg];
memset(cutmax_style, 0.0, narg*sizeof(double));
keywords = new char *[narg];
multiple = new int[narg];
@ -724,10 +720,11 @@ double PairHybrid::init_one(int i, int j)
}
cutmax = MAX(cutmax,cut);
if (style_cutoff_flag) {
int istyle;
for (istyle = 0; istyle < nstyles; istyle++)
if (styles[istyle] == styles[map[i][j][k]]) break;
int istyle;
for (istyle = 0; istyle < nstyles; istyle++)
if (styles[istyle] == styles[map[i][j][k]]) break;
if (styles[istyle]->trim_flag) {
if (cut > cutmax_style[istyle]) {
cutmax_style[istyle] = cut;
@ -802,10 +799,8 @@ void PairHybrid::read_restart(FILE *fp)
delete[] compute_tally;
styles = new Pair*[nstyles];
if (style_cutoff_flag) {
cutmax_style = new double[nstyles];
memset(cutmax_style, 0.0, nstyles*sizeof(double));
}
cutmax_style = new double[nstyles];
memset(cutmax_style, 0.0, nstyles*sizeof(double));
keywords = new char*[nstyles];
multiple = new int[nstyles];

1
src/pair_hybrid.h
View File

@ -70,7 +70,6 @@ class PairHybrid : public Pair {
protected:
int nstyles; // # of sub-styles
Pair **styles; // list of Pair style classes
int style_cutoff_flag; // 1 if build a separate neigh list for each style
double *cutmax_style; // max cutoff for each style
char **keywords; // style name of each Pair style
int *multiple; // 0 if style used once, else Mth instance