add write_data() support to 4 more dihedral styles, which completes the set (6f9a2245) · Commits · 郑智淋 / lammps

src/MOLECULE/dihedral_helix.cpp

+10 −0

Original line number	Diff line number	Diff line
		@@ -332,3 +332,13 @@ void DihedralHelix::read_restart(FILE *fp)

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

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

		void DihedralHelix::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ndihedraltypes; i++)
		fprintf(fp,"%d %g %g %g\n",i,aphi[i],bphi[i],cphi[i]);
		}

+1 −0

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

		protected:
		double aphi,bphi,*cphi;

+10 −0

Original line number	Diff line number	Diff line
		@@ -331,3 +331,13 @@ void DihedralMultiHarmonic::read_restart(FILE *fp)

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

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

		void DihedralMultiHarmonic::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ndihedraltypes; i++)
		fprintf(fp,"%d %g %g %g %g %g\n",i,a1[i],a2[i],a3[i],a4[i],a5[i]);
		}

+1 −0

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

		protected:
		double a1,a2,a3,a4,*a5;

+15 −3

Original line number	Diff line number	Diff line
		@@ -26,6 +26,7 @@
		#include "force.h"
		#include "update.h"
		#include "memory.h"
		#include "math_const.h"
		#include "error.h"

		using namespace LAMMPS_NS;
		@@ -285,9 +286,9 @@ void DihedralCosineShiftExp::coeff(int narg, char **arg)
		doExpansion[i]=(fabs(a_)<0.001);
		umin[i] = umin_;
		a[i] = a_;
		cost[i] = cos(theta0_*3.14159265/180);
		sint[i] = sin(theta0_*3.14159265/180);
		theta[i] = theta0_*3.14159265/180;
		cost[i] = cos(theta0_*MathConst::MY_PI/180.0);
		sint[i] = sin(theta0_*MathConst::MY_PI/180.0);
		theta[i] = theta0_*MathConst::MY_PI/180.0;

		if (!doExpansion[i]) opt1[i]=umin_/(exp(a_)-1);

		@@ -338,3 +339,14 @@ void DihedralCosineShiftExp::read_restart(FILE *fp)
		if (!doExpansion[i]) opt1[i]=umin[i]/(exp(a[i])-1);
		}
		}

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

		void DihedralCosineShiftExp::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ndihedraltypes; i++)
		fprintf(fp,"%d %g %g %g\n",i,umin[i],
		theta[i]*180.0/MathConst::MY_PI,a[i]);
		}