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fix bug with pair_modify <style> compute not triggering the correct global change

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This commit is contained in:
Axel Kohlmeyer
2017-08-11 08:28:37 -04:00
parent df56b2d6a4
commit 27553283c3
2 changed files with 10 additions and 4 deletions
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2
src/pair.cpp
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@ -75,7 +75,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = 0;
reinitflag = 1;
// pair_modify settingsx
// pair_modify settings
compute_flag = 1;
manybody_flag = 0;

12
src/pair_hybrid.cpp
View File

@ -36,7 +36,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
map(NULL), special_lj(NULL), special_coul(NULL), compute_tally(NULL)
{
nstyles = 0;
outerflag = 0;
respaflag = 0;
@ -490,7 +490,7 @@ void PairHybrid::init_style()
if (((force->special_lj[i] == 0.0) || (force->special_lj[i] == 1.0))
&& (force->special_lj[i] != special_lj[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid "
"incompatible with global special_bonds setting");
"incompatible with global special_bonds setting");
}
}
@ -500,7 +500,7 @@ void PairHybrid::init_style()
|| (force->special_coul[i] == 1.0))
&& (force->special_coul[i] != special_coul[istyle][i]))
error->all(FLERR,"Pair_modify special setting for pair hybrid "
"incompatible with global special_bonds setting");
"incompatible with global special_bonds setting");
}
}
}
@ -832,6 +832,12 @@ void PairHybrid::modify_params(int narg, char **arg)
Pair::modify_params(narg,arg);
for (int m = 0; m < nstyles; m++) styles[m]->modify_params(narg,arg);
}
// reset global compute_flag since there may have been changes
// to any of the substyles
compute_flag = 0;
for (int m = 0; m < nstyles; m++)
if (styles[m]->compute_flag) compute_flag = 1;
}
/* ----------------------------------------------------------------------