rename class from PairCDEAM to PairEAMCD (e9d40d3c) · Commits · 郑智淋 / lammps

src/MANYBODY/pair_eam_cd.cpp

+11 −11

Original line number	Diff line number	Diff line
		@@ -21,7 +21,7 @@
		#include <cstdio>
		#include <cstdlib>
		#include <cstring>
		#include "pair_cdeam.h"
		#include "pair_eam_cd.h"
		#include "atom.h"
		#include "force.h"
		#include "comm.h"
		@@ -49,7 +49,7 @@ using namespace LAMMPS_NS;

		#define MAXLINE 1024 // This sets the maximum line length in EAM input files.

		PairCDEAM::PairCDEAM(LAMMPS *lmp, int _cdeamVersion) : PairEAM(lmp), PairEAMAlloy(lmp), cdeamVersion(_cdeamVersion)
		PairEAMCD::PairEAMCD(LAMMPS *lmp, int _cdeamVersion) : PairEAM(lmp), PairEAMAlloy(lmp), cdeamVersion(_cdeamVersion)
		{
		single_enable = 0;
		restartinfo = 0;
		@@ -72,14 +72,14 @@ PairCDEAM::PairCDEAM(LAMMPS *lmp, int _cdeamVersion) : PairEAM(lmp), PairEAMAllo
		}
		}

		PairCDEAM::~PairCDEAM()
		PairEAMCD::~PairEAMCD()
		{
		memory->destroy(rhoB);
		memory->destroy(D_values);
		if(hcoeff) delete[] hcoeff;
		}

		void PairCDEAM::compute(int eflag, int vflag)
		void PairEAMCD::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
		@@ -415,7 +415,7 @@ void PairCDEAM::compute(int eflag, int vflag)

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

		void PairCDEAM::coeff(int narg, char **arg)
		void PairEAMCD::coeff(int narg, char **arg)
		{
		PairEAMAlloy::coeff(narg, arg);

		@@ -452,7 +452,7 @@ void PairCDEAM::coeff(int narg, char **arg)
		/* ----------------------------------------------------------------------
		Reads in the h(x) polynomial coefficients
		------------------------------------------------------------------------- */
		void PairCDEAM::read_h_coeff(char *filename)
		void PairEAMCD::read_h_coeff(char *filename)
		{
		if(comm->me == 0) {
		// Open potential file
		@@ -494,7 +494,7 @@ void PairCDEAM::read_h_coeff(char *filename)

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

		int PairCDEAM::pack_forward_comm(int n, int list, double buf,
		int PairEAMCD::pack_forward_comm(int n, int list, double buf,
		int pbc_flag, int *pbc)
		{
		int i,j,m;
		@@ -534,7 +534,7 @@ int PairCDEAM::pack_forward_comm(int n, int list, double buf,

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

		void PairCDEAM::unpack_forward_comm(int n, int first, double *buf)
		void PairEAMCD::unpack_forward_comm(int n, int first, double *buf)
		{
		int i,m,last;

		@@ -567,7 +567,7 @@ void PairCDEAM::unpack_forward_comm(int n, int first, double *buf)
		}

		/* ---------------------------------------------------------------------- */
		int PairCDEAM::pack_reverse_comm(int n, int first, double *buf)
		int PairEAMCD::pack_reverse_comm(int n, int first, double *buf)
		{
		int i,m,last;

		@@ -603,7 +603,7 @@ int PairCDEAM::pack_reverse_comm(int n, int first, double *buf)

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

		void PairCDEAM::unpack_reverse_comm(int n, int list, double buf)
		void PairEAMCD::unpack_reverse_comm(int n, int list, double buf)
		{
		int i,j,m;

		@@ -637,7 +637,7 @@ void PairCDEAM::unpack_reverse_comm(int n, int list, double buf)
		/* ----------------------------------------------------------------------
		memory usage of local atom-based arrays
		------------------------------------------------------------------------- */
		double PairCDEAM::memory_usage()
		double PairEAMCD::memory_usage()
		{
		double bytes = 2 * nmax * sizeof(double);
		return PairEAMAlloy::memory_usage() + bytes;

src/MANYBODY/pair_eam_cd.h

+9 −9

Original line number	Diff line number	Diff line
		@@ -13,8 +13,8 @@

		#ifdef PAIR_CLASS

		PairStyle(eam/cd,PairCDEAM_OneSite)
		PairStyle(eam/cd/old,PairCDEAM_TwoSite)
		PairStyle(eam/cd,PairEAMCD_OneSite)
		PairStyle(eam/cd/old,PairEAMCD_TwoSite)

		#else

		@@ -25,14 +25,14 @@ PairStyle(eam/cd/old,PairCDEAM_TwoSite)

		namespace LAMMPS_NS {

		class PairCDEAM : public PairEAMAlloy
		class PairEAMCD : public PairEAMAlloy
		{
		public:
		/// Constructor.
		PairCDEAM(class LAMMPS*, int cdeamVersion);
		PairEAMCD(class LAMMPS*, int cdeamVersion);

		/// Destructor.
		virtual ~PairCDEAM();
		virtual ~PairEAMCD();

		/// Calculates the energies and forces for all atoms in the system.
		virtual void compute(int, int);
		@@ -211,19 +211,19 @@ public:
		};

		/// The one-site concentration formulation of CD-EAM.
		class PairCDEAM_OneSite : public PairCDEAM
		class PairEAMCD_OneSite : public PairEAMCD
		{
		public:
		/// Constructor.
		PairCDEAM_OneSite(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAM(lmp, 1) {}
		PairEAMCD_OneSite(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCD(lmp, 1) {}
		};

		/// The two-site concentration formulation of CD-EAM.
		class PairCDEAM_TwoSite : public PairCDEAM
		class PairEAMCD_TwoSite : public PairEAMCD
		{
		public:
		/// Constructor.
		PairCDEAM_TwoSite(class LAMMPS* lmp) : PairEAM(lmp), PairCDEAM(lmp, 2) {}
		PairEAMCD_TwoSite(class LAMMPS* lmp) : PairEAM(lmp), PairEAMCD(lmp, 2) {}
		};

		}

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