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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10105 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-06-27 20:20:27 +00:00
parent b92fa00337
commit 77866dd578
2 changed files with 3 additions and 1 deletions
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2
src/pair.h
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@ -46,6 +46,7 @@ class Pair : protected Pointers {
int restartinfo; // 1 if pair style writes restart info
int respa_enable; // 1 if inner/middle/outer rRESPA routines
int one_coeff; // 1 if allows only one coeff * * call
int manybody_flag; // 1 if a manybody potential
int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()
int writedata; // 1 if writes coeffs to data file
int ghostneigh; // 1 if pair style needs neighbors of ghosts
@ -95,7 +96,6 @@ class Pair : protected Pointers {
unsigned int datamask_ext;
int compute_flag; // 0 if skip compute()
int manybody_flag; // 1 if abort for manybody style with bonds
Pair(class LAMMPS *);
virtual ~Pair();

2
src/pair_hybrid.cpp
View File

@ -285,6 +285,7 @@ void PairHybrid::flags()
// single_enable = 1 if any sub-style is set
// respa_enable = 1 if any sub-style is set
// manybody_flag = 1 if any sub-style is set
// no_virial_fdotr_compute = 1 if any sub-style is set
// ghostneigh = 1 if any sub-style is set
// ewaldflag, pppmflag, msmflag, dispersionflag, tip4pflag = 1
@ -294,6 +295,7 @@ void PairHybrid::flags()
for (m = 0; m < nstyles; m++) {
if (styles[m]->single_enable) single_enable = 1;
if (styles[m]->respa_enable) respa_enable = 1;
if (styles[m]->manybody_flag) manybody_flag = 1;
if (styles[m]->no_virial_fdotr_compute) no_virial_fdotr_compute = 1;
if (styles[m]->ghostneigh) ghostneigh = 1;
if (styles[m]->ewaldflag) ewaldflag = 1;