(b7c21ad2) · Commits · 郑智淋 / lammps

src/MOLECULE/dihedral_charmm.cpp

+6 −5

Original line number	Diff line number	Diff line
		@@ -379,13 +379,14 @@ void DihedralCharmm::init_style()
		if (weight[i] > 0.0) weightflag = 1;

		if (weightflag) {
		int itmp;
		if (force->pair == NULL)
		error->all("Dihedral charmm is incompatible with Pair style");
		lj14_1 = (double **) force->pair->extract("lj14_1");
		lj14_2 = (double **) force->pair->extract("lj14_2");
		lj14_3 = (double **) force->pair->extract("lj14_3");
		lj14_4 = (double **) force->pair->extract("lj14_4");
		int ptr = (int ) force->pair->extract("implicit");
		lj14_1 = (double **) force->pair->extract("lj14_1",itmp);
		lj14_2 = (double **) force->pair->extract("lj14_2",itmp);
		lj14_3 = (double **) force->pair->extract("lj14_3",itmp);
		lj14_4 = (double **) force->pair->extract("lj14_4",itmp);
		int ptr = (int ) force->pair->extract("implicit",itmp);
		if (!lj14_1 \|\| !lj14_2 \|\| !lj14_3 \|\| !lj14_4 \|\| !ptr)
		error->all("Dihedral charmm is incompatible with Pair style");
		implicit = *ptr;

+9 −5

Original line number	Diff line number	Diff line
		@@ -497,12 +497,16 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,

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

		void PairLJCharmmCoulCharmm::extract(char str)
		void PairLJCharmmCoulCharmm::extract(char str, int &dim)
		{
		dim = 2;
		if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
		else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
		else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
		else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
		else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
		if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
		if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
		if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;

		dim = 0;
		if (strcmp(str,"implicit") == 0) return (void *) &implicit;

		return NULL;
		}

+1 −1

Original line number	Diff line number	Diff line
		@@ -38,7 +38,7 @@ class PairLJCharmmCoulCharmm : public Pair {
		void write_restart_settings(FILE *);
		void read_restart_settings(FILE *);
		virtual double single(int, int, int, int, double, double, double, double &);
		virtual void extract(char );
		virtual void extract(char , int &);

		protected:
		int implicit;

+0 −12

Original line number	Diff line number	Diff line
		@@ -214,15 +214,3 @@ double PairLJCharmmCoulCharmmImplicit::single(int i, int j,

		return eng;
		}

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

		void PairLJCharmmCoulCharmmImplicit::extract(char str)
		{
		if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
		else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
		else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
		else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
		else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
		return NULL;
		}

+0 −1

Original line number	Diff line number	Diff line
		@@ -29,7 +29,6 @@ class PairLJCharmmCoulCharmmImplicit : public PairLJCharmmCoulCharmm {
		PairLJCharmmCoulCharmmImplicit(class LAMMPS *);
		void compute(int, int);
		double single(int, int, int, int, double, double, double, double &);
		void extract(char );
		};

		}