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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10025 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-06-05 13:55:19 +00:00
parent 548be3761f
commit d5f93e9e2c
2 changed files with 9 additions and 3 deletions
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10
src/pair_hybrid.cpp
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@ -37,6 +37,8 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp)
styles = NULL; styles = NULL;
keywords = NULL; keywords = NULL;
multiple = NULL; multiple = NULL;
outerflag = 0;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -98,7 +100,8 @@ void PairHybrid::compute(int eflag, int vflag)
else vflag_substyle = vflag; else vflag_substyle = vflag;
for (m = 0; m < nstyles; m++) { for (m = 0; m < nstyles; m++) {
styles[m]->compute(eflag,vflag_substyle); if (outerflag) styles[m]->compute(eflag,vflag_substyle);
else styles[m]->compute_outer(eflag,vflag_substyle);
if (eflag_global) { if (eflag_global) {
eng_vdwl += styles[m]->eng_vdwl; eng_vdwl += styles[m]->eng_vdwl;
@ -146,8 +149,9 @@ void PairHybrid::compute_middle()
void PairHybrid::compute_outer(int eflag, int vflag) void PairHybrid::compute_outer(int eflag, int vflag)
{ {
for (int m = 0; m < nstyles; m++) outerflag = 1;
if (styles[m]->respa_enable) styles[m]->compute_outer(eflag,vflag); compute(eflag,vflag);
outerflag = 0;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------

2
src/pair_hybrid.h
View File

@ -54,6 +54,8 @@ class PairHybrid : public Pair {
int check_ijtype(int, int, char *); int check_ijtype(int, int, char *);
protected: protected:
int outerflag; // toggle compute() when invoked by outer()
int **nmap; // # of sub-styles itype,jtype points to int **nmap; // # of sub-styles itype,jtype points to
int ***map; // list of sub-styles itype,jtype points to int ***map; // list of sub-styles itype,jtype points to