(b145d7f4) · Commits · 郑智淋 / lammps

src/KSPACE/pair_lj_charmm_coul_long.cpp

+9 −6

Original line number	Diff line number	Diff line
		@@ -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);

+9 −6

Original line number	Diff line number	Diff line
		@@ -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);