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rename class from PairCDEAM to PairEAMCD

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This commit is contained in:
Axel Kohlmeyer
2018-07-31 17:16:18 +02:00
parent 67e70316de
commit e9d40d3c6d
2 changed files with 20 additions and 20 deletions
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22
src/MANYBODY/pair_eam_cd.cpp
View File

@ -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;

18
src/MANYBODY/pair_eam_cd.h
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@ -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) {}
};
}