(c51a42c5) · Commits · 郑智淋 / lammps

src/fix.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -93,9 +93,9 @@ class Fix : protected Pointers {
		virtual void final_integrate_respa(int) {}

		virtual void min_post_force(int) {}
		virtual double min_energy(double , double ) {return 0.0;}
		virtual double min_energy(double *) {return 0.0;}
		virtual void min_step(double, double *) {}
		virtual int min_dof() {return 0;}
		virtual void min_xinitial(double *) {}

		virtual int pack_comm(int, int , double , int, int *) {return 0;}
		virtual void unpack_comm(int, int, double *) {}

src/modify.cpp

+21 −17

Original line number	Diff line number	Diff line
		@@ -328,43 +328,47 @@ void Modify::min_post_force(int vflag)
		return energy and forces on extra degrees of freedom
		------------------------------------------------------------------------- */

		double Modify::min_energy(double xextra, double fextra)
		double Modify::min_energy(double *fextra)
		{
		int ifix,index;

		index = 0;
		double energy_extra = 0.0;
		double eng = 0.0;
		for (int i = 0; i < n_min_energy; i++) {
		ifix = list_min_energy[i];
		energy_extra += fix[ifix]->min_energy(&xextra[index],&fextra[index]);
		eng += fix[ifix]->min_energy(&fextra[index]);
		index += fix[ifix]->min_dof();
		}
		return energy_extra;
		return eng;
		}

		/* ----------------------------------------------------------------------
		minimizer extra degrees of freedom from relevant fixes
		minimizer energy, force evaluation only for relevant fixes
		return energy and forces on extra degrees of freedom
		------------------------------------------------------------------------- */

		int Modify::min_dof()
		void Modify::min_step(double delta, double *fextra)
		{
		int ndof = 0;
		for (int i = 0; i < n_min_energy; i++)
		ndof += fix[list_min_energy[i]]->min_dof();
		return ndof;
		int ifix,index;

		index = 0;
		for (int i = 0; i < n_min_energy; i++) {
		ifix = list_min_energy[i];
		fix[ifix]->min_step(delta,&fextra[index]);
		index += fix[ifix]->min_dof();
		}
		}

		/* ----------------------------------------------------------------------
		minimizer initial xextra values only from relevant fixes
		minimizer extra degrees of freedom from relevant fixes
		------------------------------------------------------------------------- */

		void Modify::min_xinitial(double *xextra)
		int Modify::min_dof()
		{
		int index = 0;
		for (int i = 0; i < n_min_energy; i++) {
		fix[list_min_energy[i]]->min_xinitial(&xextra[index]);
		index += fix[list_min_energy[i]]->min_dof();
		}
		int ndof = 0;
		for (int i = 0; i < n_min_energy; i++)
		ndof += fix[list_min_energy[i]]->min_dof();
		return ndof;
		}

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

src/modify.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -52,9 +52,9 @@ class Modify : protected Pointers {
		void final_integrate_respa(int);

		void min_post_force(int);
		double min_energy(double , double );
		double min_energy(double *);
		void min_step(double, double *);
		int min_dof();
		void min_xinitial(double *);

		void add_fix(int, char **);
		void modify_fix(int, char **);

src/style.h

+6 −0

Original line number	Diff line number	Diff line
		@@ -140,6 +140,7 @@ DumpStyle(xyz,DumpXYZ)
		#endif

		#ifdef FixInclude
		#include "fix_box_relax.h"
		#include "fix_add_force.h"
		#include "fix_ave_atom.h"
		#include "fix_ave_force.h"
		@@ -198,6 +199,7 @@ DumpStyle(xyz,DumpXYZ)
		#endif

		#ifdef FixClass
		FixStyle(box/relax,FixBoxRelax)
		FixStyle(addforce,FixAddForce)
		FixStyle(ave/atom,FixAveAtom)
		FixStyle(aveforce,FixAveForce)
		@@ -280,11 +282,15 @@ IntegrateStyle(verlet,Verlet)
		#ifdef MinimizeInclude
		#include "min_cg.h"
		#include "min_sd.h"
		#include "min_cg2.h"
		#include "min_sd2.h"
		#endif

		#ifdef MinimizeClass
		MinimizeStyle(cg,MinCG)
		MinimizeStyle(sd,MinSD)
		MinimizeStyle(cg2,MinCG2)
		MinimizeStyle(sd2,MinSD2)
		# endif

		#ifdef PairInclude

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