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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8976 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-10-19 15:34:11 +00:00
parent f97c62c76e
commit 8ac15dc83f
5 changed files with 4 additions and 9 deletions
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4
src/kspace.cpp
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@ -32,7 +32,7 @@ KSpace::KSpace(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
energy = 0.0;
virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = proxyflag = 0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 0;
compute_flag = 1;
group_group_enable = 0;
@ -151,8 +151,6 @@ void KSpace::pair_check()
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (tip4pflag && force->pair->tip4pflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
if (proxyflag && force->pair->proxyflag == 0)
error->all(FLERR,"KSpace style is incompatible with Pair style");
}
/* ----------------------------------------------------------------------

1
src/kspace.h
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@ -42,7 +42,6 @@ class KSpace : protected Pointers {
int msmflag; // 1 if a MSM solver
int dispersionflag; // 1 if a LJ/dispersion solver
int tip4pflag; // 1 if a TIP4P solver
int proxyflag; // 1 if a proxy solver
double g_ewald,g_ewald_6;
int nx_pppm,ny_pppm,nz_pppm; // global FFT grid for Coulombics

2
src/pair.cpp
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@ -65,7 +65,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
single_extra = 0;
svector = NULL;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = proxyflag = 0;
ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 0;
// pair_modify settings

1
src/pair.h
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@ -55,7 +55,6 @@ class Pair : protected Pointers {
int msmflag; // 1 if compatible with MSM solver
int dispersionflag; // 1 if compatible with LJ/dispersion solver
int tip4pflag; // 1 if compatible with TIP4P solver
int proxyflag; // 1 if compatible with proxy solver
int tail_flag; // pair_modify flag for LJ tail correction
double etail,ptail; // energy/pressure tail corrections

5
src/pair_hybrid.cpp
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@ -265,8 +265,8 @@ void PairHybrid::settings(int narg, char **arg)
// respa_enable = 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, proxyflag = 1 if any sub-style is set
// ewaldflag, pppmflag, msmflag, dispersionflag, tip4pflag = 1
// if any sub-style is set
single_enable = 0;
for (m = 0; m < nstyles; m++) {
@ -279,7 +279,6 @@ void PairHybrid::settings(int narg, char **arg)
if (styles[m]->msmflag) msmflag = 1;
if (styles[m]->dispersionflag) dispersionflag = 1;
if (styles[m]->tip4pflag) tip4pflag = 1;
if (styles[m]->proxyflag) proxyflag = 1;
}
// single_extra = min of all sub-style single_extra