void visualize_images(char *fn,int ePBC,matrix box)
{
t_atoms atoms;
rvec *img;
char *c,*ala;
int nat,i;
nat = NTRICIMG+1;
init_t_atoms(&atoms,nat,FALSE);
atoms.nr = nat;
snew(img,nat);
c = "C";
ala = "ALA";
for(i=0; i<nat; i++) {
atoms.atomname[i] = &c;
atoms.atom[i].resnr = i;
atoms.resname[i] = &ala;
atoms.atom[i].chain = 'A'+i/NCUCVERT;
}
calc_triclinic_images(box,img+1);
write_sto_conf(fn,"Images",&atoms,img,NULL,ePBC,box);
free_t_atoms(&atoms,FALSE);
sfree(img);
}
void visualize_images(const char *fn, int ePBC, matrix box)
{
t_atoms atoms;
rvec *img;
char *c, *ala;
int nat, i;
nat = NTRICIMG + 1;
init_t_atoms(&atoms, nat, FALSE);
atoms.nr = nat;
snew(img,nat);
/* FIXME: Constness should not be cast away */
c = (char *) "C";
ala = (char *) "ALA";
for (i = 0; i < nat; i++)
{
atoms.atomname[i] = &c;
atoms.atom[i].resind = i;
atoms.resinfo[i].name = &ala;
atoms.resinfo[i].nr = i + 1;
atoms.resinfo[i].chainid = 'A' + i / NCUCVERT;
}
calc_triclinic_images(box, img + 1);
write_sto_conf(fn, "Images", &atoms, img, NULL, ePBC, box);
free_t_atoms(&atoms, FALSE);
sfree(img);
}
void calc_compact_unitcell_vertices(int ecenter,matrix box,rvec vert[])
{
rvec img[NTRICIMG],box_center;
int n,i,j,tmp[4],d;
calc_triclinic_images(box,img);
n=0;
for(i=2; i<=5; i+=3) {
tmp[0] = i-1;
if (i==2)
tmp[1] = 8;
else
tmp[1] = 6;
tmp[2] = (i+1) % 6;
tmp[3] = tmp[1]+4;
for(j=0; j<4; j++) {
for(d=0; d<DIM; d++)
vert[n][d] = img[i][d]+img[tmp[j]][d]+img[tmp[(j+1)%4]][d];
n++;
}
}
for(i=7; i<=13; i+=6) {
tmp[0] = (i-7)/2;
tmp[1] = tmp[0]+1;
if (i==7)
tmp[2] = 8;
else
tmp[2] = 10;
tmp[3] = i-1;
for(j=0; j<4; j++) {
for(d=0; d<DIM; d++)
vert[n][d] = img[i][d]+img[tmp[j]][d]+img[tmp[(j+1)%4]][d];
n++;
}
}
for(i=9; i<=11; i+=2) {
if (i==9)
tmp[0] = 3;
else
tmp[0] = 0;
tmp[1] = tmp[0]+1;
if (i==9)
tmp[2] = 6;
else
tmp[2] = 12;
tmp[3] = i-1;
for(j=0; j<4; j++) {
for(d=0; d<DIM; d++)
vert[n][d] = img[i][d]+img[tmp[j]][d]+img[tmp[(j+1)%4]][d];
n++;
}
}
calc_box_center(ecenter,box,box_center);
for(i=0; i<NCUCVERT; i++)
for(d=0; d<DIM; d++)
vert[i][d] = vert[i][d]*0.25+box_center[d];
}
