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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5434 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-12-23 16:18:19 +00:00
parent bd1c701a6d
commit b145d7f4d6
2 changed files with 18 additions and 12 deletions
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15
src/KSPACE/pair_lj_charmm_coul_long.cpp
View File

@ -35,6 +35,8 @@
using namespace LAMMPS_NS;
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
@ -53,6 +55,7 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
respa_enable = 1;
ftable = NULL;
implicit = 0;
mix_flag = ARITHMETIC;
}
/* ---------------------------------------------------------------------- */
@ -817,13 +820,13 @@ void PairLJCharmmCoulLong::init_list(int id, NeighList *ptr)
double PairLJCharmmCoulLong::init_one(int i, int j)
{
// always mix arithmetically
if (setflag[i][j] == 0) {
epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j],
sigma14[i][i],sigma14[j][j]);
sigma14[i][j] = mix_distance(sigma14[i][i],sigma14[j][j]);
}
double cut = MAX(cut_lj,cut_coul);

15
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
View File

@ -30,6 +30,8 @@
using namespace LAMMPS_NS;
enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
#define MIN(a,b) ((a) < (b) ? (a) : (b))
#define MAX(a,b) ((a) > (b) ? (a) : (b))
@ -38,6 +40,7 @@ using namespace LAMMPS_NS;
PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
{
implicit = 0;
mix_flag = ARITHMETIC;
}
/* ---------------------------------------------------------------------- */
@ -314,13 +317,13 @@ void PairLJCharmmCoulCharmm::init_style()
double PairLJCharmmCoulCharmm::init_one(int i, int j)
{
// always mix arithmetically
if (setflag[i][j] == 0) {
epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
sigma[i][i],sigma[j][j]);
sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j],
sigma14[i][i],sigma14[j][j]);
sigma14[i][j] = mix_distance(sigma14[i][i],sigma14[j][j]);
}
double cut = MAX(cut_lj,cut_coul);