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33 * Gyas ROwers Mature At Cryogenic Speed
46 #include "gmx_fatal.h"
55 static void ps_draw_atom(t_psdata ps,atom_id ai,iv2 vec2[],char **atomnm[])
61 ps_rgb(ps,Type2RGB(*atomnm[ai]));
62 ps_line(ps,xi-MSIZE,yi,xi+MSIZE+1,yi);
63 ps_line(ps,xi,yi-MSIZE,xi,yi+MSIZE+1);
66 /* Global variables */
67 static rvec gl_fbox,gl_hbox,gl_mhbox;
69 static void init_pbc(matrix box)
73 for(i=0; (i<DIM); i++) {
74 gl_fbox[i] = box[i][i];
75 gl_hbox[i] = gl_fbox[i]*0.5;
76 gl_mhbox[i] = -gl_hbox[i];
80 static bool local_pbc_dx(rvec x1, rvec x2)
85 for(i=0; (i<DIM); i++) {
89 else if (dx <= gl_mhbox[i])
95 static void ps_draw_bond(t_psdata ps,
96 atom_id ai,atom_id aj,iv2 vec2[],
97 rvec x[],char **atomnm[],int size[],bool bBalls)
104 ps_draw_atom(ps,ai,vec2,atomnm);
105 ps_draw_atom(ps,aj,vec2,atomnm);
108 if (local_pbc_dx(x[ai],x[aj])) {
120 ps_rgb(ps,Type2RGB(ic));
121 ps_line(ps,xi,yi,xm,ym);
122 ps_rgb(ps,Type2RGB(jc));
123 ps_line(ps,xm,ym,xj,yj);
126 ps_rgb(ps,Type2RGB(ic));
127 ps_line(ps,xi,yi,xj,yj);
133 void ps_draw_objects(t_psdata ps,int nobj,t_object objs[],iv2 vec2[],rvec x[],
134 char **atomnm[],int size[],bool bShowHydro,int bond_type,
142 for(i=0; (i<nobj); i++) {
146 ps_draw_atom(ps,obj->ai,vec2,atomnm);
149 ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
153 ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
161 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
166 v2[XX]=x0+sx*x4[XX]*inv_z;
167 v2[YY]=y0-sy*x4[YY]*inv_z;
170 static void draw_box(t_psdata ps,t_3dview *view,matrix box,
171 int x0,int y0,real sx,real sy)
174 { 0,0,0,1 }, { 1,0,0,1 }, { 1,1,0,1 }, { 0,1,0,1 },
175 { 0,0,1,1 }, { 1,0,1,1 }, { 1,1,1,1 }, { 0,1,1,1 }
178 { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
179 { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
180 { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
187 for (i=0; (i<8); i++) {
188 for (j=0; (j<DIM); j++)
189 corner[i][j] = ivec[i][j]*box[j][j];
190 m4_op(view->proj,corner[i],x4);
191 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
193 ps_color(ps,0,0,0.5);
194 for (i=0; (i<12); i++)
196 vec2[bonds[i][0]][XX],vec2[bonds[i][0]][YY],
197 vec2[bonds[i][1]][XX],vec2[bonds[i][1]][YY]);
200 void ps_draw_mol(t_psdata ps,t_manager *man)
202 static char tstr[2][20];
223 sx=win->width/2*view->sc_x;
224 sy=win->height/2*view->sc_y;
228 /* create_visibility(man); */
230 for(i=0; (i<man->natom); i++) {
232 m4_op(view->proj,man->x[i],x4);
234 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
237 set_sizes(man,sx,sy);
239 z_fill (man,man->zz);
242 XClearWindow(x11->disp,win->self); */
245 sprintf(tstr[ntime],"Time: %.3 ps",man->time);
246 if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
247 set_vbtime(x11,man->vbox,tstr[ntime]);
251 if (mw->boxtype != esbNone)
252 draw_box(ps,view,man->box,x0,y0,sx,sy);
254 /* Should sort on Z-Coordinates here! */
255 nvis=filter_vis(man);
256 if (nvis && man->bSort)
257 qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
259 /* Draw the objects */
261 nvis,man->obj,man->ix,man->x,man->top.atoms.atomname,
263 mw->bShowHydrogen,mw->bond_type,man->bPlus);
265 /* Draw the labels */
267 for(i=0; (i<man->natom); i++)
268 if (man->bLabel[i] && man->bVis[i])
269 ps_text(ps,vec2[i][XX]+2,vec2[i][YY]-2,man->szLab[i]);