void S_alloc_init() {
ISPC s; IGEN g; UINT i;
if (S_boot_time) {
/* reset the allocation tables */
for (s = 0; s <= max_real_space; s++) {
for (g = 0; g <= static_generation; g++) {
S_G.base_loc[s][g] = FIX(0);
S_G.first_loc[s][g] = FIX(0);
S_G.next_loc[s][g] = FIX(0);
S_G.bytes_left[s][g] = 0;
S_G.bytes_of_space[s][g] = 0;
}
}
/* initialize the dirty-segment lists. */
for (i = 0; i < DIRTY_SEGMENT_LISTS; i += 1) {
S_G.dirty_segments[i] = NULL;
}
S_G.collect_trip_bytes = default_collect_trip_bytes;
/* set to final value in prim.c when known */
S_protect(&S_G.nonprocedure_code);
S_G.nonprocedure_code = FIX(0);
S_protect(&S_G.null_vector);
find_room(space_new, 0, type_typed_object, size_vector(0), S_G.null_vector);
VECTTYPE(S_G.null_vector) = (0 << vector_length_offset) | type_vector;
S_protect(&S_G.null_fxvector);
find_room(space_new, 0, type_typed_object, size_fxvector(0), S_G.null_fxvector);
FXVECTOR_TYPE(S_G.null_fxvector) = (0 << fxvector_length_offset) | type_fxvector;
S_protect(&S_G.null_bytevector);
find_room(space_new, 0, type_typed_object, size_bytevector(0), S_G.null_bytevector);
BYTEVECTOR_TYPE(S_G.null_bytevector) = (0 << bytevector_length_offset) | type_bytevector;
S_protect(&S_G.null_string);
find_room(space_new, 0, type_typed_object, size_string(0), S_G.null_string);
STRTYPE(S_G.null_string) = (0 << string_length_offset) | type_string;
}
}
void write_car( FILE *fp, int *p_header_line, int *p_title_line, char *p_c_title_line,
int *p_date_line, atom *p_molecule, int *p_mol_number,
int pbc, double *p_abc, int num_atoms, double scale_factor,
int start_frame, int *p_super, double *p_latt_vec,
double *p_recip_latt_vec, coord_flags *p_fix_flags,
int need_draw, win_details *p_win_geom, int num_windows )
{
int iii, iwin, iloop, mol_current, this_atom;
int iavec, ibvec, icvec;
double ta[3],tb[3],t[3], x,y,z;
double fract_a, fract_b, fract_c;
double rrr, yyy[3], theta, dtheta;
char *p_this_char;
atom current_atom;
atom draw_atom;
atom *p_atom;
coord_flags *p_this_fix;
/*** Drawing variables ***/
int idraw;
/*** Use the first element of header_line equal -1 as an indicator that */
/*** the header line has not been read */
if (start_frame)
{
if (*p_header_line != -1)
{
put_string( fp, p_header_line,100);
}
else
{
fprintf(fp, "!BIOSYM archive 3\n");
}
}
/* check if periodic boundaries were set */
if (pbc)
{
if (start_frame) fprintf(fp, "PBC=ON\n");
/*
if (*p_title_line != -1)
{
put_string(fp, p_title_line,100);
fprintf(fp, "\n");
}
else
{
fprintf(fp, "%s", p_c_title_line);
}
*/
fprintf(fp, "analyse_hist generated file\n");
/*** Use the first element of date_line equal -1 as an indicator that */
/*** the header line has not been read */
if (*p_date_line != -1)
{
put_string(fp, p_date_line,100);
}
else
{
fprintf(fp, "!DATE Mon Oct 12 12:17:26 1998\n");
}
fprintf(fp,"PBC");
for (iloop=0; iloop < 6; iloop++)
{
if ( iloop <= 2 )
{
fprintf(fp,"%10.4f",*(p_abc+iloop) * scale_factor * *(p_super+iloop));
}
else
{
fprintf(fp,"%10.4f",*(p_abc+iloop)*RAD_TO_DEG);
}
}
fprintf(fp," (P1)\n");
}
else
{
if (start_frame) fprintf(fp,"PBC=OFF\n");
put_string(fp, p_title_line,100);
put_string(fp, p_date_line,100);
}
if (need_draw)
{
idraw=0;
}
if (pbc)
{
mol_current=0;
p_atom=p_molecule;
for (iavec=0; iavec<= (*p_super)-1; iavec++)
{
ta[0]=iavec * *p_latt_vec;
ta[1]=iavec * *(p_latt_vec+1);
ta[2]=iavec * *(p_latt_vec+2);
for (ibvec=0; ibvec<=*(p_super+1)-1; ibvec++)
{
tb[0]=ibvec * *(p_latt_vec+3);
tb[1]=ibvec * *(p_latt_vec+4);
tb[2]=ibvec * *(p_latt_vec+5);
for (icvec=0; icvec<=*(p_super+2)-1; icvec++)
{
t[0]= ta[0] + tb[0] + icvec * *(p_latt_vec+6);
t[1]= ta[1] + tb[1] + icvec * *(p_latt_vec+7);
t[2]= ta[2] + tb[2] + icvec * *(p_latt_vec+8);
p_atom=p_molecule;
p_this_fix= p_fix_flags;
for (this_atom=0; this_atom < num_atoms; this_atom++)
{
if (*(p_mol_number+this_atom) != mol_current)
{
mol_current++;
fprintf(fp, "end\n");
}
current_atom = *p_atom;
current_atom.x += t[0];
current_atom.y += t[1];
current_atom.z += t[2];
if (DEBUG) printf("writing data for atom at %10.6f %10.6f %10.6f\n",
current_atom.x,current_atom.y,current_atom.z);
write_atom_data(fp, ¤t_atom, scale_factor, p_this_fix );
p_this_fix++;
p_atom++;
}
/*** Add any features requested by drawing options ****/
if (need_draw)
{
/*** DEBUG, Check centres *********/
sprintf(current_atom.group,"DRAW");
sprintf(current_atom.group_no,"1");
sprintf(current_atom.pot,"dr");
sprintf(current_atom.elem,"S");
current_atom.part_chge=0.0;
p_this_fix= p_fix_flags;
for (iwin=0; iwin<=num_windows; iwin++)
{
sprintf(current_atom.label,"%s%d","S",iwin);
current_atom.x= p_win_geom->centre[iwin][0];
current_atom.y= p_win_geom->centre[iwin][1];
current_atom.z= p_win_geom->centre[iwin][2];
write_atom_data(fp, ¤t_atom, scale_factor, p_this_fix );
}
/*** DEBUG, Check centres end *****/
printf("Drawing circles\n");
sprintf(current_atom.group,"DRAW");
sprintf(current_atom.group_no,"1");
sprintf(current_atom.pot,"dr");
sprintf(current_atom.elem,"H");
current_atom.part_chge=0.0;
p_this_fix= p_fix_flags;
for (iwin=0; iwin<=num_windows; iwin++)
{
/*** Form a y axis in the plane ***/
vec_cross(&(p_win_geom->r_vec[iwin][0]),
&(p_win_geom->norm[iwin][0]),
&yyy[0]);
rrr= size_vector(&(p_win_geom->r_vec[iwin][0]));
unit_vector(&yyy[0]);
printf("yyy: %10.6f %10.6f %10.6f rrr: %10.6f\n",
yyy[0],yyy[1],yyy[2],rrr);
theta= 0.0;
dtheta= two_pi/20;
/*** Don't bother with circles just yet ***/
for (iii=0; iii<20; iii++)
{
idraw++;
sprintf(current_atom.label,"%s%d","H",idraw);
theta += dtheta;
current_atom.x= p_win_geom->centre[iwin][0]
+ p_win_geom->r_vec[iwin][0]* sin(theta)
+ rrr*yyy[0]*cos(theta);
current_atom.y= p_win_geom->centre[iwin][1]
+ p_win_geom->r_vec[iwin][1]* sin(theta)
+ rrr*yyy[1]*cos(theta);
current_atom.z= p_win_geom->centre[iwin][2]
+ p_win_geom->r_vec[iwin][2]* sin(theta)
+ rrr*yyy[2]*cos(theta);
write_atom_data(fp, ¤t_atom, scale_factor, p_this_fix );
}
printf("All done for window %d\n",iwin);
}
}
}
}
}
}
else
{
mol_current=0;
p_atom=p_molecule;
p_this_fix= p_fix_flags;
for (this_atom=0; this_atom < num_atoms; this_atom++)
{
if (*(p_mol_number+this_atom) != mol_current)
{
mol_current++;
fprintf(fp, "end\n");
}
write_atom_data(fp, p_atom, scale_factor, p_this_fix );
p_this_fix++;
p_atom++;
}
}
fprintf(fp, "end\nend\n");
return;
}
