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#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include "c2xsf.h"
static int cells_equal(struct unit_cell *c, struct unit_cell *c2){
double abc[6],abc2[6];
int i,ok;
if ((!c->basis)||(!c2->basis)) return 1;
basis2abc(c->basis,abc);
basis2abc(c2->basis,abc2);
ok=1;
for(i=0;i<6;i++)
if (!aeq(abc[i],abc2[i])) ok=0;
if ((debug>1)&&(ok==0)){
fprintf(stderr,"Cells %f %f %f %f %f %f\n"
" and %f %f %f %f %f %f compare different\n",
abc[0],abc[1],abc[2],abc[3],abc[4],abc[5],
abc2[0],abc2[1],abc2[2],abc2[3],abc2[4],abc2[5]);
}
return ok;
}
void data_combine(int op, 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,struct unit_cell *c2,
struct contents *m2, struct kpts *k2, struct symmetry *s2,
struct grid *g2, struct es *elect2, struct time_series *ts2){
struct grid *gptr,*gptr2,ng;
int i,ngpts,ok;
char *name2;
name2=(char*)dict_get(m2->dict,"in_file");
if (!name2) name2="(unknown)";
if (op==C2X_MERGE){
if ((!c->basis)&&(c2->basis)){
*c=*c2;
if (debug) fprintf(stderr,"Taking cell from %s\n",name2);
}
if ((!m->n)&&(m2->n)){
*m=*m2;
if (debug) fprintf(stderr,"Taking atoms from %s\n",name2);
}
if ((!k->n)&&(k2->n)){
*k=*k2;
if (debug) fprintf(stderr,"Taking kpoints from %s\n",name2);
}
if ((!s->n)&&(s->n)){
*s=*s2;
if (debug) fprintf(stderr,"Taking symmetry from %s\n",name2);
}
if (g2->data){
if (!cells_equal(c,c2)){
fprintf(stderr,"Unable to merge data from different cells\n");
return;
}
gptr=g;
while(gptr->next) gptr=gptr->next;
while(g2->data){
gptr=grid_new(gptr);
gptr->data=g2->data;
for(i=0;i<3;i++) gptr->size[i]=g2->size[i];
gptr->name=g2->name;
gptr->origin_abs=g2->origin_abs;
if (debug)
fprintf(stderr,"Merging %s from %s\n",
(g2->name)?g2->name:"unknown data",name2);
g2=g2->next;
}
}
return;
}
gptr=g;
gptr2=g2;
while((gptr->data)&&(gptr2->data)){
if (i_grid){
if ((i_grid[0]==0)&&(i_grid[1]==0)&&(i_grid[2]==0))
for(i=0;i<3;i++)
i_grid[i]=max(gptr->size[i],gptr2->size[i]);
ok=1;
for(i=0;i<3;i++)
if (i_grid[i]!=gptr->size[i]) ok=0;
if (!ok){
fprintf(stderr,"Interpolating %s from %s\n",gptr->name,
(char*)dict_get(m->dict,"in_file"));
for(i=0;i<3;i++) ng.size[i]=i_grid[i];
interpolate3d(gptr,&ng);
free(gptr->data);
gptr->data=ng.data;
for(i=0;i<3;i++) gptr->size[i]=ng.size[i];
}
ok=1;
for(i=0;i<3;i++)
if (i_grid[i]!=gptr2->size[i]) ok=0;
if (!ok){
fprintf(stderr,"Interpolating %s from %s\n",gptr2->name,
(char*)dict_get(m2->dict,"in_file"));
for(i=0;i<3;i++) ng.size[i]=i_grid[i];
interpolate3d(gptr2,&ng);
free(gptr2->data);
gptr2->data=ng.data;
for(i=0;i<3;i++) gptr2->size[i]=ng.size[i];
}
}
if ((gptr->size[0]!=gptr2->size[0])||
(gptr->size[1]!=gptr2->size[1])||
(gptr->size[2]!=gptr2->size[2])){
fprintf(stderr,"Unable to work with different grid sizes,"
" have %dx%dx%d and %dx%dx%d\n",
gptr->size[0],gptr->size[1],gptr->size[2],
gptr2->size[0],gptr2->size[1],gptr2->size[2]);
exit(1);
}
if (!cells_equal(c,c2)){
fprintf(stderr,"Unable to combine data from different cells\n");
exit(1);
}
ngpts=gptr->size[0]*gptr->size[1]*gptr->size[2];
if (op==C2X_ADD){
if (debug)
fprintf(stderr,"Adding %s from %s to %s\n",
(gptr2->name)?gptr2->name:"unknown data",name2,
(gptr->name)?gptr->name:"unknown data");
for(i=0;i<ngpts;i++)
gptr->data[i]+=gptr2->data[i];
free(gptr2->data);
gptr2->data=NULL;
gptr2=gptr2->next;
}
else if (op==C2X_DIFF){
if (debug)
fprintf(stderr,"Subtracting %s from %s from %s\n",
(gptr2->name)?gptr2->name:"unknown data",name2,
(gptr->name)?gptr->name:"unknown data");
for(i=0;i<ngpts;i++)
gptr->data[i]-=gptr2->data[i];
free(gptr2->data);
gptr2->data=NULL;
gptr2=gptr2->next;
}
else if (op==C2X_MASK){
if (debug)
fprintf(stderr,"Masking with %s from %s\n",
(gptr2->name)?gptr2->name:"unknown data",name2);
for(i=0;i<ngpts;i++)
gptr->data[i]*=gptr2->data[i];
}
gptr=gptr->next;
}
if (op==C2X_MASK){
free(gptr2->data);
gptr2->data=NULL;
}
}
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