add write_data() support to remaining improper styles. (64b08d3c) · Commits · 郑智淋 / lammps

src/USER-MISC/improper_cossq.cpp

+10 −0

Original line number	Diff line number	Diff line
		@@ -312,3 +312,13 @@ void ImproperCossq::read_restart(FILE *fp)

		for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void ImproperCossq::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->nimpropertypes; i++)
		fprintf(fp,"%d %g %g\n",i,k[i],chi[i]/MY_PI*180.0);
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ class ImproperCossq : public Improper {
		void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void write_data(FILE *);

		protected:
		double k, chi;

+10 −1

Original line number	Diff line number	Diff line
		@@ -223,7 +223,6 @@ void ImproperDistance::coeff(int narg, char **arg)
		int count = 0;
		for (int i = ilo; i <= ihi; i++) {
		k[i] = k_one;
		//chi[i] = chi_one/180.0 * PI;
		chi[i] = chi_one;
		setflag[i] = 1;
		count++;
		@@ -259,3 +258,13 @@ void ImproperDistance::read_restart(FILE *fp)

		for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void ImproperDistance::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->nimpropertypes; i++)
		fprintf(fp,"%d %g %g\n",i,k[i],chi[i]);
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -33,6 +33,7 @@ class ImproperDistance : public Improper {
		void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		void write_data(FILE *);

		private:
		double k,chi;

+10 −0

Original line number	Diff line number	Diff line
		@@ -343,3 +343,13 @@ void ImproperFourier::read_restart(FILE *fp)

		for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
		}

		/* ----------------------------------------------------------------------
		proc 0 writes to data file
		------------------------------------------------------------------------- */

		void ImproperFourier::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->nimpropertypes; i++)
		fprintf(fp,"%d %g %g %g %g %d\n",i,k[i],C0[i],C1[i],C2[i],all[i]);
		}