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49 #include "gmx_fatal.h"
58 static void ps_draw_atom(t_psdata ps,atom_id ai,iv2 vec2[],char **atomnm[])
64 ps_rgb(ps,Type2RGB(*atomnm[ai]));
65 ps_line(ps,xi-MSIZE,yi,xi+MSIZE+1,yi);
66 ps_line(ps,xi,yi-MSIZE,xi,yi+MSIZE+1);
69 /* Global variables */
70 static rvec gl_fbox,gl_hbox,gl_mhbox;
72 static void init_pbc(matrix box)
76 for(i=0; (i<DIM); i++) {
77 gl_fbox[i] = box[i][i];
78 gl_hbox[i] = gl_fbox[i]*0.5;
79 gl_mhbox[i] = -gl_hbox[i];
83 static gmx_bool local_pbc_dx(rvec x1, rvec x2)
88 for(i=0; (i<DIM); i++) {
92 else if (dx <= gl_mhbox[i])
98 static void ps_draw_bond(t_psdata ps,
99 atom_id ai,atom_id aj,iv2 vec2[],
100 rvec x[],char **atomnm[],int size[],gmx_bool bBalls)
107 ps_draw_atom(ps,ai,vec2,atomnm);
108 ps_draw_atom(ps,aj,vec2,atomnm);
111 if (local_pbc_dx(x[ai],x[aj])) {
123 ps_rgb(ps,Type2RGB(ic));
124 ps_line(ps,xi,yi,xm,ym);
125 ps_rgb(ps,Type2RGB(jc));
126 ps_line(ps,xm,ym,xj,yj);
129 ps_rgb(ps,Type2RGB(ic));
130 ps_line(ps,xi,yi,xj,yj);
136 void ps_draw_objects(t_psdata ps,int nobj,t_object objs[],iv2 vec2[],rvec x[],
137 char **atomnm[],int size[],gmx_bool bShowHydro,int bond_type,
145 for(i=0; (i<nobj); i++) {
149 ps_draw_atom(ps,obj->ai,vec2,atomnm);
152 ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
156 ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
164 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
169 v2[XX]=x0+sx*x4[XX]*inv_z;
170 v2[YY]=y0-sy*x4[YY]*inv_z;
173 static void draw_box(t_psdata ps,t_3dview *view,matrix box,
174 int x0,int y0,real sx,real sy)
177 { 0,0,0,1 }, { 1,0,0,1 }, { 1,1,0,1 }, { 0,1,0,1 },
178 { 0,0,1,1 }, { 1,0,1,1 }, { 1,1,1,1 }, { 0,1,1,1 }
181 { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
182 { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
183 { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
190 for (i=0; (i<8); i++) {
191 for (j=0; (j<DIM); j++)
192 corner[i][j] = ivec[i][j]*box[j][j];
193 m4_op(view->proj,corner[i],x4);
194 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
196 ps_color(ps,0,0,0.5);
197 for (i=0; (i<12); i++)
199 vec2[bonds[i][0]][XX],vec2[bonds[i][0]][YY],
200 vec2[bonds[i][1]][XX],vec2[bonds[i][1]][YY]);
203 void ps_draw_mol(t_psdata ps,t_manager *man)
205 static char tstr[2][20];
226 sx=win->width/2*view->sc_x;
227 sy=win->height/2*view->sc_y;
231 /* create_visibility(man); */
233 for(i=0; (i<man->natom); i++) {
235 m4_op(view->proj,man->x[i],x4);
237 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
240 set_sizes(man,sx,sy);
242 z_fill (man,man->zz);
245 XClearWindow(x11->disp,win->self); */
248 sprintf(tstr[ntime],"Time: %.3 ps",man->time);
249 if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
250 set_vbtime(x11,man->vbox,tstr[ntime]);
254 if (mw->boxtype != esbNone)
255 draw_box(ps,view,man->box,x0,y0,sx,sy);
257 /* Should sort on Z-Coordinates here! */
258 nvis=filter_vis(man);
259 if (nvis && man->bSort)
260 qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
262 /* Draw the objects */
264 nvis,man->obj,man->ix,man->x,man->top.atoms.atomname,
266 mw->bShowHydrogen,mw->bond_type,man->bPlus);
268 /* Draw the labels */
270 for(i=0; (i<man->natom); i++)
271 if (man->bLabel[i] && man->bVis[i])
272 ps_text(ps,vec2[i][XX]+2,vec2[i][YY]-2,man->szLab[i]);