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/* Collect file reading selection into one place */
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "c2xsf.h"
/* Abinit */
void abinit_charge_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *kp, struct grid *gptr, struct es *elect);
void abinit_eig_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s, struct es *e);
void abinit_in_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s, struct es *e);
void abinit_psi_read(FILE* infile, struct unit_cell *c,
struct contents *m, struct kpts *kp, struct grid *gptr,
struct es *elect, int *i_grid);
/* Castep */
void bands_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s,struct es *e);
void cell_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s);
void chdiff_read(FILE* infile, struct grid *g);
void check_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s, struct grid *g,
struct es *elect, int *i_grid);
void denfmt_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct grid *gptr, struct es *elect, int rescale);
void esp_read(FILE* infile, struct contents *m, struct grid *g,
struct es *elect);
void geom_read(FILE *infile, struct unit_cell *c, struct contents *m,
struct time_series *ts);
/* Elk */
void elk_read(FILE* outfile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct es *e);
void elk3d_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct grid *gptr, struct es *e);
/* QE */
void qe_rho_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct symmetry *s, struct grid *g,
struct es *elect, int *i_grid);
void qe_xml_read(FILE* infile, char *filename, struct unit_cell *c,
struct contents *m,
struct kpts *k, struct symmetry *s, struct grid *g,
struct es *elect, struct time_series *ts, int *i_grid);
/* Siesta */
/* fdf_read() is prototyped in c2xsf.h */
void rho_read(FILE* infile, struct unit_cell *c,
struct contents *m, struct grid *gptr, struct es *elect);
/* VASP */
void vasp_eigenval_read(FILE *infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct es *e);
void vasp_psi_read(FILE* infile, char * filename, struct unit_cell *c,
struct contents *m, struct kpts *k, struct grid *gptr,
struct es *elect, int *i_grid);
void vasp_read(FILE* infile, char *filename,
struct unit_cell *c, struct contents *m, struct kpts *k,
struct grid *gptr, struct es *elect);
/* Generic */
void cif_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct symmetry *s);
void cube_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct grid *gptr);
void dx_read(FILE* infile, struct unit_cell *c, struct grid *g);
void npy_read(FILE* infile, struct grid *g);
void pdb_read(FILE* infile, struct unit_cell *c, struct contents *m);
void xsf_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct grid *gptr);
void xyz_read(FILE* infile, struct unit_cell *c, struct contents *m);
/* Misc */
void crystal_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct symmetry *s);
void fort34_read(FILE* infile, struct unit_cell *c, struct contents *m,
struct symmetry *s);
void gcoeff_read(FILE *infile, struct unit_cell *c, struct contents *m,
struct kpts *k, struct grid *g, struct es *e,
int *i_grid);
void shelx_read(FILE* infile, struct unit_cell *c, struct contents *m);
void mol_read(FILE* infile, struct unit_cell *c, struct contents *m);
void file_read(char *file1, FILE* infile, struct unit_cell *c,
struct contents *m, struct kpts *k, struct symmetry *s,
struct grid *g, struct es *elect, struct time_series *ts,
int *i_grid){
int i,i_frame,*i_frame_ptr;
char *cdfile,*cptr;
i_frame_ptr=(int*)dict_get(m->dict,"i_frame");
if (debug>1) fprintf(stderr,"Reading %s\n",file1);
i=strlen(file1);
if((i>4)&&(!strcmp(file1+i-4,".pdb")))
pdb_read(infile,c,m);
else if ((i==7)&&(!strcmp(file1,"fort.34")))
fort34_read(infile,c,m,s);
else if ((i==18)&&(!strcmp(file1,"charge-density.dat")))
qe_rho_read(infile,c,m,k,s,g,elect,i_grid);
else if ((i>=19)&&(!strcmp(file1+i-19,"/charge-density.dat")))
qe_rho_read(infile,c,m,k,s,g,elect,i_grid);
else if ((i==6)&&(!strcmp(file1+i-6,"elk.in")))
elk_read(infile,c,m,k,elect);
else if ((i>=7)&&(!strcmp(file1+i-7,"/elk.in")))
elk_read(infile,c,m,k,elect);
else if ((i==12)&&(!strcmp(file1+i-12,"GEOMETRY.OUT")))
elk_read(infile,c,m,k,elect);
else if ((i>=13)&&(!strcmp(file1+i-13,"/GEOMETRY.OUT")))
elk_read(infile,c,m,k,elect);
else if ((i>6)&&(!strcmp(file1+i-6,"3D.OUT")))
elk3d_read(infile,c,m,k,g,elect);
else if ((i>4)&&(!strcmp(file1+i-4,".xml")))
qe_xml_read(infile,file1,c,m,k,s,g,elect,ts,i_grid);
else if ((i>2)&&(!strcmp(file1+i-2,"12")))
crystal_read(infile,c,m,s);
else if ((i>4)&&(!strcmp(file1+i-4,".res")))
shelx_read(infile,c,m);
else if ((i>4)&&(!strcmp(file1+i-4,".cif")))
cif_read(infile,c,m,s);
else if ((i>6)&&(!strcmp(file1+i-6,".mmcif")))
cif_read(infile,c,m,s);
else if ((i>5)&&(!strcmp(file1+i-5,".pdbx")))
cif_read(infile,c,m,s);
else if ((i>5)&&(!strcmp(file1+i-4,".mol")))
mol_read(infile,c,m);
else if ((i>5)&&(!strcmp(file1+i-4,".mdl")))
mol_read(infile,c,m);
else if ((i>5)&&(!strcmp(file1+i-4,".sdf")))
mol_read(infile,c,m);
else if ((i>4)&&(!strcmp(file1+i-4,".dat"))){
dict_strcat(m->dict,"cell_is_onetep","");
cell_read(infile,c,m,k,s);
}
else if ((i>4)&&(!strcmp(file1+i-4,".npy")))
npy_read(infile,g);
else if ((i>4)&&(!strcmp(file1+i-4,".cub")))
cube_read(infile,c,m,g);
else if ((i>5)&&(!strcmp(file1+i-5,".cube")))
cube_read(infile,c,m,g);
else if ((i>5)&&(!strcmp(file1+i-5,"_CUBE")))
cube_read(infile,c,m,g);
else if ((i>3)&&(!strcmp(file1+i-3,".dx")))
dx_read(infile,c,g);
else if ((i>4)&&(!strcmp(file1+i-4,".xyz")))
xyz_read(infile, c, m);
else if ((i>4)&&(!strcmp(file1+i-4,".xsf")))
xsf_read(infile,c,m,g);
else if ((i>=7)&&(!strcmp(file1+i-7,"CONTCAR")))
vasp_read(infile,file1,c,m,k,g,elect);
else if ((i>=6)&&(!strcmp(file1+i-6,"LOCPOT")))
vasp_read(infile,file1,c,m,k,g,elect);
else if ((i>=6)&&(!strcmp(file1+i-6,"POSCAR")))
vasp_read(infile,file1,c,m,k,g,elect);
else if ((i>=6)&&(!strcmp(file1+i-6,"CHGCAR")))
vasp_read(infile,file1,c,m,k,g,elect);
else if ((i>=3)&&(!strcmp(file1+i-3,"CHG")))
vasp_read(infile,file1,c,m,k,g,elect);
else if ((i>=7)&&(!strcmp(file1+i-7,"WAVECAR")))
vasp_psi_read(infile,file1,c,m,k,g,elect,i_grid);
else if ((i>=6)&&(!strcasecmp(file1+i-6,"GCOEFF")))
gcoeff_read(infile,c,m,k,g,elect,i_grid);
else if ((i>=10)&&(!strcmp(file1+i-10,"GCOEFF.txt")))
gcoeff_read(infile,c,m,k,g,elect,i_grid);
else if ((i>=8)&&(!strcmp(file1+i-8,"EIGENVAL")))
vasp_eigenval_read(infile, c, m, k, elect);
else if ((i>=3)&&(!strcmp(file1+i-3,"DEN")))
abinit_charge_read(infile,c,m,k,g,elect);
else if ((i>=3)&&(!strcmp(file1+i-3,"POT")))
abinit_charge_read(infile,c,m,k,g,elect);
else if ((i>=5)&&(!strcmp(file1+i-5,"VCLMB")))
abinit_charge_read(infile,c,m,k,g,elect);
else if ((i>=3)&&(!strcmp(file1+i-3,"WFK")))
abinit_psi_read(infile,c,m,k,g,elect,i_grid);
else if ((i>=3)&&(!strcmp(file1+i-3,"DDB")))
abinit_in_read(infile,c,m,k,s,elect);
else if ((i>=3)&&(!strcmp(file1+i-3,".in")))
abinit_in_read(infile,c,m,k,s,elect);
else if ((i>=4)&&(!strcmp(file1+i-4,".abi")))
abinit_in_read(infile,c,m,k,s,elect);
else if ((i>=3)&&(!strcmp(file1+i-3,"EIG")))
abinit_eig_read(infile,c,m,k,s,elect);
else if ((i>=7)&&(!strcmp(file1+i-7,"den_fmt")))
denfmt_read(infile,c,m,g,elect,1);
else if ((i>=7)&&(!strcmp(file1+i-7,"pot_fmt")))
denfmt_read(infile,c,m,g,elect,2);
else if ((i>=7)&&(!strcmp(file1+i-7,"elf_fmt")))
denfmt_read(infile,c,m,g,elect,0);
else if ((i>=7)&&(!strcmp(file1+i-7,"cst_esp")))
esp_read(infile,m,g,elect);
else if ((i>=4)&&(!strcmp(file1+i-4,".elf"))){
flags|=RAW;
dict_add(m->dict,"grid_name","ELF");
esp_read(infile,m,g,elect);
}
else if ((i>=5)&&(!strcmp(file1+i-5,"bands")))
bands_read(infile,c,m,k,s,elect);
else if ((i>=5)&&(!strcmp(file1+i-5,".geom")))
geom_read(infile,c,m,ts);
else if ((i>=4)&&(!strcmp(file1+i-4,".fdf")))
fdf_read(infile,c,m,k,elect);
else if ((i>=3)&&(!strcasecmp(file1+i-3,".xv")))
xv_read(infile,c,m);
else if ((i>=4)&&(!strcasecmp(file1+i-4,".rho")))
rho_read(infile,c,m,g,elect);
else if ((i>=6)&&(!strcasecmp(file1+i-6,".rhoxc")))
rho_read(infile,c,m,g,elect);
else if ((i>=5)&&(!strcasecmp(file1+i-5,".toch")))
rho_read(infile,c,m,g,elect);
else if ((i>=3)&&(!strcasecmp(file1+i-3,".vh")))
rho_read(infile,c,m,g,elect);
else if ((i>=3)&&(!strcasecmp(file1+i-3,".vt")))
rho_read(infile,c,m,g,elect);
else if ((i>=3)&&(!strcasecmp(file1+i-3,".kp")))
siesta_kp_read(infile,k);
/* If not a Castep ending, check for a VASP beginning */
else if ((!(((i>5)&&(!strcmp(file1+i-5,".cell")))||
((i>6)&&(!strcmp(file1+i-6,".check")))||
((i>4)&&(!strcmp(file1+i-4,".dat")))||
((i>11)&&(!strcmp(file1+i-11,".castep_bin")))||
((i>7)&&(!strcmp(file1+i-7,".chdiff")))))&&
((!strncmp(file1,"CONTCAR",7))||(!strncmp(file1,"POSCAR",6))||
(!strncmp(file1,"CHGCAR",6))||(!strncmp(file1,"LOCPOT",6))||
(!strncmp(file1,"CHG",3))))
vasp_read(infile,file1,c,m,k,g,elect);
else{
i=fgetc(infile);
rewind(infile);
if ((i==0)||(i==30)||(i==10)) /* possible first byte of .check or */
/* .castep_bin */
check_read(infile,c,m,k,s,g,elect,i_grid);
else
cell_read(infile,c,m,k,s);
}
fclose(infile);
if ((i_frame_ptr)&&(ts->nsteps)){
i_frame=*i_frame_ptr;
if (i_frame<0) {
i_frame=ts->nsteps+i_frame;
if (debug) fprintf(stderr,"Setting frame to %d\n",i_frame);
}
if (i_frame<0)
error_exit("Frame number cannot be negative!");
if (i_frame>=ts->nsteps){
fprintf(stderr,"Error: timeseries steps read numbered 0 to %d,"
" but frame %d requested.\n",ts->nsteps-1,i_frame);
exit(1);
}
if (ts->nc>i_frame){
if (c->basis) free(c->basis);
*c=ts->cells[i_frame];
}
if (ts->nm>i_frame){
if (m->atoms) free (m->atoms);
m->atoms=ts->m[i_frame].atoms;
m->n=ts->m[i_frame].n;
m->forces=ts->m[i_frame].forces;
}
if (ts->nen>i_frame){
if (elect->energy) free (elect->energy);
elect->energy=ts->energies+i_frame;
}
}
if (flags&CHDIFF) { /* We want to read a .chdiff file too */
cdfile=malloc(strlen(file1)+8);
if (!cdfile) error_exit("Malloc error for chdiff filename");
strcpy(cdfile,file1);
cptr=cdfile+strlen(cdfile);
while((cptr>cdfile)&&(*cptr!='.')) cptr--;
if (*cptr!='.') error_exit("Error constructing chdiff filename");
strcpy(cptr+1,"chdiff");
infile=fopen(cdfile,"rb");
if(!infile){
fprintf(stderr,"Error, unable to open %s for reading.\n",cdfile);
exit(1);
}
chdiff_read(infile,g);
fclose(infile);
free(cdfile);
}
if (flags&CST_ESP) { /* We want to read a .cst_esp file too */
cdfile=malloc(strlen(file1)+9);
if (!cdfile) error_exit("Malloc error for cst_esp filename");
strcpy(cdfile,file1);
cptr=cdfile+strlen(cdfile);
while((cptr>cdfile)&&(*cptr!='.')) cptr--;
if (*cptr!='.') error_exit("Error constructing cst_esp filename");
strcpy(cptr+1,"cst_esp");
infile=fopen(cdfile,"rb");
if(!infile){
fprintf(stderr,"Error, unable to open %s for reading.\n",cdfile);
exit(1);
}
esp_read(infile,m,g,elect);
fclose(infile);
free(cdfile);
}
}
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