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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@104 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2006-11-01 23:01:13 +00:00
parent 290625c0cf
commit 9b3b28d14f
1 changed files with 46 additions and 32 deletions
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78
src/pair_eam.h
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@ -25,12 +25,12 @@ class PairEAM : public Pair {
PairEAM();
virtual ~PairEAM();
virtual void compute(int, int);
void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
virtual void init_style();
virtual void single(int, int, int, int, double, double, double, int, One &);
double init_one(int, int);
void init_style();
void single(int, int, int, int, double, double, double, int, One &);
int pack_comm(int, int *, double *, int *);
void unpack_comm(int, int, double *);
@ -40,45 +40,59 @@ class PairEAM : public Pair {
protected:
double cutforcesq,cutmax;
int **tabindex;
// potential as read in from file
// potentials as file data
struct Table {
char *filename; // file it was read from
int ith,jth; // for setfl, which i,j entry in file
int nrho,nr; // array lengths
double drho,dr,cut,mass; // array spacings and cutoff, mass
double *frho,*rhor; // array values
double *zr,*z2r; // zr set for funcfl, z2r set for setfl
int *map; // which element each atom type maps to
struct Funcfl {
char *file;
int nrho,nr;
double drho,dr,cut,mass;
double *frho,*rhor,*zr;
};
int ntables;
Table *tables;
Funcfl *funcfl;
int nfuncfl;
// potential stored in multi-type setfl format
// created from read-in tables
struct Setfl {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,**rhor,***z2r;
};
Setfl *setfl;
struct Fs {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,***rhor,***z2r;
};
Fs *fs;
// potentials as array data
int nrho,nr;
double drho,dr;
double **frho,**rhor,**zrtmp;
double ***z2r;
int nfrho,nrhor,nz2r;
double **frho,**rhor,**z2r;
int *type2frho,**type2rhor,**type2z2r;
// potentials in spline form used for force computation
// potential in spline form used for force computation
// created from multi-type setfl format by interpolate()
double rdr,rdrho;
double **rhor_0,**rhor_1,**rhor_2,**rhor_3,**rhor_4,**rhor_5,**rhor_6;
double **frho_0,**frho_1,**frho_2,**frho_3,**frho_4,**frho_5,**frho_6;
double ***z2r_0,***z2r_1,***z2r_2,***z2r_3,***z2r_4,***z2r_5,***z2r_6;
double dr,rdr,drho,rdrho;
double ***rhor_spline,***frho_spline,***z2r_spline;
void allocate();
int read_funcfl(char *);
void convert_funcfl();
virtual void interpolate();
virtual void interpolate_deallocate();
void array2spline();
void interpolate(int, double, double *, double **);
void grab(FILE *, int, double *);
void skip(FILE *, int);
void single_rho(int, int, double, double &, double &);
void single_embed(int, int, double &, int, double &);
virtual void read_file(char *);
virtual void file2array();
};
#endif