Merge pull request #1262 from evoyiatzis/evoyiatzis-patch-1 (25a4fd47) · Commits · 郑智淋 / lammps

src/CLASS2/pair_lj_class2.cpp

+11 −0

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include <cmath>
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include "pair_lj_class2.h"
		#include "atom.h"
		#include "comm.h"
		@@ -394,3 +395,13 @@ double PairLJClass2::single(int /i/, int /j/, int itype, int jtype, double r
		offset[itype][jtype];
		return factor_lj*philj;
		}

		/* ---------------------------------------------------------------------- */

		void PairLJClass2::extract(const char str, int &dim)
		{
		dim = 2;
		if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
		if (strcmp(str,"sigma") == 0) return (void *) sigma;
		return NULL;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -39,6 +39,7 @@ class PairLJClass2 : public Pair {
		void write_data(FILE *);
		void write_data_all(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(const char , int &);

		protected:
		double cut_global;

+14 −0

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include <cmath>
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include "pair_lj_class2_coul_cut.h"
		#include "atom.h"
		#include "comm.h"
		@@ -466,3 +467,16 @@ double PairLJClass2CoulCut::single(int i, int j, int itype, int jtype,

		return eng;
		}

		/* ---------------------------------------------------------------------- */

		void PairLJClass2CoulCut::extract(const char str, int &dim)
		{
		dim = 0;
		if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
		dim = 2;
		if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
		if (strcmp(str,"sigma") == 0) return (void *) sigma;
		return NULL;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,7 @@ class PairLJClass2CoulCut : public Pair {
		void write_data(FILE *);
		void write_data_all(FILE *);
		double single(int, int, int, int, double, double, double, double &);
		void extract(const char , int &);

		protected:
		double cut_lj_global,cut_coul_global;

+3 −0

Original line number	Diff line number	Diff line
		@@ -549,5 +549,8 @@ void PairLJClass2CoulLong::extract(const char str, int &dim)
		{
		dim = 0;
		if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
		dim = 2;
		if (strcmp(str,"epsilon") == 0) return (void *) epsilon;
		if (strcmp(str,"sigma") == 0) return (void *) sigma;
		return NULL;
		}