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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8069 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-05-17 17:40:45 +00:00
parent 84a7941c3e
commit 0f3c9e1e3d
2 changed files with 20 additions and 5 deletions
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23
src/pair_hybrid.cpp
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@ -206,7 +206,7 @@ void PairHybrid::settings(int narg, char **arg)
build_styles(); build_styles();
// allocate list of sub-styles as big as possibly needed // allocate list of sub-styles as big as possibly needed if no extra args
styles = new Pair*[narg]; styles = new Pair*[narg];
keywords = new char*[narg]; keywords = new char*[narg];
@ -214,6 +214,7 @@ void PairHybrid::settings(int narg, char **arg)
// allocate each sub-style // allocate each sub-style
// call settings() with set of args that are not pair style names // call settings() with set of args that are not pair style names
// use known_style() to determine which args these are
int iarg,jarg,dummy; int iarg,jarg,dummy;
@ -235,12 +236,12 @@ void PairHybrid::settings(int narg, char **arg)
nstyles++; nstyles++;
} }
// free allstyles // free allstyles created by build_styles()
for (int i = 0; i < nallstyles; i++) delete [] allstyles[i]; for (int i = 0; i < nallstyles; i++) delete [] allstyles[i];
delete [] allstyles; delete [] allstyles;
// multiple[i] = 1 to N if sub-style used multiple times, else 0 // multiple[i] = 1 to M if sub-style used multiple times, else 0
for (int i = 0; i < nstyles; i++) { for (int i = 0; i < nstyles; i++) {
int count = 0; int count = 0;
@ -599,9 +600,12 @@ void PairHybrid::read_restart(FILE *fp)
if (me == 0) fread(&nstyles,sizeof(int),1,fp); if (me == 0) fread(&nstyles,sizeof(int),1,fp);
MPI_Bcast(&nstyles,1,MPI_INT,0,world); MPI_Bcast(&nstyles,1,MPI_INT,0,world);
// allocate list of sub-styles
styles = new Pair*[nstyles]; styles = new Pair*[nstyles];
keywords = new char*[nstyles]; keywords = new char*[nstyles];
multiple = new int[nstyles];
// each sub-style is created via new_pair() // each sub-style is created via new_pair()
// each reads its settings, but no coeff info // each reads its settings, but no coeff info
@ -615,6 +619,17 @@ void PairHybrid::read_restart(FILE *fp)
styles[m] = force->new_pair(keywords[m],lmp->suffix,dummy); styles[m] = force->new_pair(keywords[m],lmp->suffix,dummy);
styles[m]->read_restart_settings(fp); styles[m]->read_restart_settings(fp);
} }
// multiple[i] = 1 to M if sub-style used multiple times, else 0
for (int i = 0; i < nstyles; i++) {
int count = 0;
for (int j = 0; j < nstyles; j++) {
if (strcmp(keywords[j],keywords[i]) == 0) count++;
if (j == i) multiple[i] = count;
}
if (count == 1) multiple[i] = 0;
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

2
src/pair_hybrid.h
View File

@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairHybrid : public Pair { class PairHybrid : public Pair {
public: public:
int nstyles; // # of different sub-styles int nstyles; // # of sub-styles
Pair **styles; // list of Pair style classes Pair **styles; // list of Pair style classes
char **keywords; // style name of each Pair style char **keywords; // style name of each Pair style
int *multiple; // 0 if style used once, else Mth instance int *multiple; // 0 if style used once, else Mth instance