forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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@ -35,6 +35,8 @@
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using namespace LAMMPS_NS;
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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@ -53,6 +55,7 @@ PairLJCharmmCoulLong::PairLJCharmmCoulLong(LAMMPS *lmp) : Pair(lmp)
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respa_enable = 1;
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ftable = NULL;
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implicit = 0;
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mix_flag = ARITHMETIC;
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}
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/* ---------------------------------------------------------------------- */
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@ -817,13 +820,13 @@ void PairLJCharmmCoulLong::init_list(int id, NeighList *ptr)
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double PairLJCharmmCoulLong::init_one(int i, int j)
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{
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// always mix arithmetically
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if (setflag[i][j] == 0) {
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epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
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sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
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eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
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sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
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epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
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sigma[i][i],sigma[j][j]);
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sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
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eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j],
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sigma14[i][i],sigma14[j][j]);
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sigma14[i][j] = mix_distance(sigma14[i][i],sigma14[j][j]);
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}
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double cut = MAX(cut_lj,cut_coul);
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@ -30,6 +30,8 @@
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using namespace LAMMPS_NS;
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enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER}; // same as in pair.cpp
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#define MIN(a,b) ((a) < (b) ? (a) : (b))
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#define MAX(a,b) ((a) > (b) ? (a) : (b))
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@ -38,6 +40,7 @@ using namespace LAMMPS_NS;
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PairLJCharmmCoulCharmm::PairLJCharmmCoulCharmm(LAMMPS *lmp) : Pair(lmp)
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{
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implicit = 0;
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mix_flag = ARITHMETIC;
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}
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/* ---------------------------------------------------------------------- */
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@ -314,13 +317,13 @@ void PairLJCharmmCoulCharmm::init_style()
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double PairLJCharmmCoulCharmm::init_one(int i, int j)
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{
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// always mix arithmetically
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if (setflag[i][j] == 0) {
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epsilon[i][j] = sqrt(epsilon[i][i]*epsilon[j][j]);
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sigma[i][j] = 0.5 * (sigma[i][i] + sigma[j][j]);
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eps14[i][j] = sqrt(eps14[i][i]*eps14[j][j]);
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sigma14[i][j] = 0.5 * (sigma14[i][i] + sigma14[j][j]);
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epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
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sigma[i][i],sigma[j][j]);
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sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
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eps14[i][j] = mix_energy(eps14[i][i],eps14[j][j],
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sigma14[i][i],sigma14[j][j]);
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sigma14[i][j] = mix_distance(sigma14[i][i],sigma14[j][j]);
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}
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double cut = MAX(cut_lj,cut_coul);
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