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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4575 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-08-23 23:31:41 +00:00
parent 6c9cbfab91
commit d89667d740
2 changed files with 9 additions and 2 deletions
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8
src/compute_group_group.cpp
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@ -66,8 +66,12 @@ ComputeGroupGroup::~ComputeGroupGroup()
void ComputeGroupGroup::init()
{
if (force->pair == NULL)
error->all("Pair style does not support compute group/group");
if (force->pair->single_enable == 0)
error->all("No pair style defined for compute group/group");
// if non-hybrid, then error if single_enable = 0
// if hybrid, let hybrid determine if sub-style sets single_enable = 0
if (force->pair_match("hybrid",0) == NULL && force->pair->single_enable == 0)
error->all("Pair style does not support compute group/group");
pair = force->pair;

3
src/pair_hybrid.cpp
View File

@ -576,6 +576,7 @@ void PairHybrid::read_restart(FILE *fp)
/* ----------------------------------------------------------------------
call sub-style to compute single interaction
error if sub-style does not support single() call
since overlay could have multiple sub-styles, sum results explicitly
------------------------------------------------------------------------- */
@ -592,6 +593,8 @@ double PairHybrid::single(int i, int j, int itype, int jtype,
for (int m = 0; m < nmap[itype][jtype]; m++) {
if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) {
if (styles[map[itype][jtype][m]]->single_enable == 0)
error->all("Pair hybrid sub-style does not support single call");
esum += styles[map[itype][jtype][m]]->
single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fone);
fforce += fone;