/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gyas ROwers Mature At Cryogenic Speed
*/
#define MSIZE 4
-static gmx_bool MWCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool MWCallBack(t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_molwin *mw;
- Window To;
- XEvent letter;
-
- mw=(t_molwin *)data;
- To=mw->wd.Parent;
- letter.type=ClientMessage;
- letter.xclient.display=x11->disp;
- letter.xclient.window=To;
- letter.xclient.message_type=0;
- letter.xclient.format=32;
- switch(event->type) {
- case Expose:
- /* Do Not draw anything, but signal parent instead, he will
- * coordinate drawing.
- */
- letter.xclient.data.l[0]=IDDRAWMOL;
- letter.xclient.data.l[1]=Button1;
- XSendEvent(x11->disp,To,True,0,&letter);
- break;
- case ButtonPress:
+ t_molwin *mw;
+ Window To;
+ XEvent letter;
+
+ mw = (t_molwin *)data;
+ To = mw->wd.Parent;
+ letter.type = ClientMessage;
+ letter.xclient.display = x11->disp;
+ letter.xclient.window = To;
+ letter.xclient.message_type = 0;
+ letter.xclient.format = 32;
+ switch (event->type)
+ {
+ case Expose:
+ /* Do Not draw anything, but signal parent instead, he will
+ * coordinate drawing.
+ */
+ letter.xclient.data.l[0] = IDDRAWMOL;
+ letter.xclient.data.l[1] = Button1;
+ XSendEvent(x11->disp, To, True, 0, &letter);
+ break;
+ case ButtonPress:
#ifdef DEBUG
- printf("Molwindow: Buttonpress\n");
+ printf("Molwindow: Buttonpress\n");
#endif
- letter.xclient.data.l[0]=IDLABEL;
- letter.xclient.data.l[1]=(long)event->xbutton.button;
- letter.xclient.data.l[2]=event->xbutton.x;
- letter.xclient.data.l[3]=event->xbutton.y;
- XSendEvent(x11->disp,To,True,0,&letter);
- break;
- case ConfigureNotify:
- mw->wd.width=event->xconfigure.width;
- mw->wd.height=event->xconfigure.height;
- break;
- default:
- break;
- }
- return FALSE;
+ letter.xclient.data.l[0] = IDLABEL;
+ letter.xclient.data.l[1] = (long)event->xbutton.button;
+ letter.xclient.data.l[2] = event->xbutton.x;
+ letter.xclient.data.l[3] = event->xbutton.y;
+ XSendEvent(x11->disp, To, True, 0, &letter);
+ break;
+ case ConfigureNotify:
+ mw->wd.width = event->xconfigure.width;
+ mw->wd.height = event->xconfigure.height;
+ break;
+ default:
+ break;
+ }
+ return FALSE;
}
-void set_def (t_molwin *mw,int ePBC,matrix box)
+void set_def (t_molwin *mw, int ePBC, matrix box)
{
- mw->bShowHydrogen=TRUE;
- mw->bond_type=eBFat;
- mw->ePBC=ePBC;
- mw->boxtype=esbRect;
- mw->realbox=TRICLINIC(box) ? esbTri : esbRect;
+ mw->bShowHydrogen = TRUE;
+ mw->bond_type = eBFat;
+ mw->ePBC = ePBC;
+ mw->boxtype = esbRect;
+ mw->realbox = TRICLINIC(box) ? esbTri : esbRect;
}
-t_molwin *init_mw(t_x11 *x11,Window Parent,
- int x,int y,int width,int height,
- unsigned long fg,unsigned long bg,
- int ePBC,matrix box)
+t_molwin *init_mw(t_x11 *x11, Window Parent,
+ int x, int y, int width, int height,
+ unsigned long fg, unsigned long bg,
+ int ePBC, matrix box)
{
- t_molwin *mw;
-
- snew(mw,1);
- set_def(mw,ePBC,box);
-
- InitWin(&mw->wd,x,y,width,height,1,"Mol Window");
-
- mw->wd.Parent=Parent;
- mw->wd.self=XCreateSimpleWindow(x11->disp,Parent,x,y,width,height,1,fg,bg);
- x11->RegisterCallback(x11,mw->wd.self,Parent,MWCallBack,mw);
- x11->SetInputMask(x11,mw->wd.self,
- ExposureMask | StructureNotifyMask |
- ButtonPressMask);
- return mw;
+ t_molwin *mw;
+
+ snew(mw, 1);
+ set_def(mw, ePBC, box);
+
+ InitWin(&mw->wd, x, y, width, height, 1, "Mol Window");
+
+ mw->wd.Parent = Parent;
+ mw->wd.self = XCreateSimpleWindow(x11->disp, Parent, x, y, width, height, 1, fg, bg);
+ x11->RegisterCallback(x11, mw->wd.self, Parent, MWCallBack, mw);
+ x11->SetInputMask(x11, mw->wd.self,
+ ExposureMask | StructureNotifyMask |
+ ButtonPressMask);
+ return mw;
}
-void map_mw(t_x11 *x11,t_molwin *mw)
+void map_mw(t_x11 *x11, t_molwin *mw)
{
- XMapWindow(x11->disp,mw->wd.self);
+ XMapWindow(x11->disp, mw->wd.self);
}
-gmx_bool toggle_hydrogen(t_x11 *x11,t_molwin *mw)
+gmx_bool toggle_hydrogen(t_x11 *x11, t_molwin *mw)
{
- mw->bShowHydrogen=!mw->bShowHydrogen;
- ExposeWin(x11->disp,mw->wd.self);
+ mw->bShowHydrogen = !mw->bShowHydrogen;
+ ExposeWin(x11->disp, mw->wd.self);
- return mw->bShowHydrogen;
+ return mw->bShowHydrogen;
}
-void set_bond_type(t_x11 *x11,t_molwin *mw,int bt)
-{
- if (bt != mw->bond_type) {
- mw->bond_type=bt;
- ExposeWin(x11->disp,mw->wd.self);
- }
+void set_bond_type(t_x11 *x11, t_molwin *mw, int bt)
+{
+ if (bt != mw->bond_type)
+ {
+ mw->bond_type = bt;
+ ExposeWin(x11->disp, mw->wd.self);
+ }
}
-void set_box_type (t_x11 *x11,t_molwin *mw,int bt)
-{
+void set_box_type (t_x11 *x11, t_molwin *mw, int bt)
+{
#ifdef DEBUG
- fprintf(stderr,"mw->boxtype = %d, bt = %d\n",mw->boxtype,bt);
+ fprintf(stderr, "mw->boxtype = %d, bt = %d\n", mw->boxtype, bt);
#endif
- if (bt != mw->boxtype) {
- if ((bt==esbTrunc && mw->realbox==esbTri) || bt==esbTri || bt==esbNone) {
- mw->boxtype = bt;
- ExposeWin(x11->disp,mw->wd.self);
- } else
- fprintf(stderr,"Can not change rectangular box to truncated octahedron\n");
- }
+ if (bt != mw->boxtype)
+ {
+ if ((bt == esbTrunc && mw->realbox == esbTri) || bt == esbTri || bt == esbNone)
+ {
+ mw->boxtype = bt;
+ ExposeWin(x11->disp, mw->wd.self);
+ }
+ else
+ {
+ fprintf(stderr, "Can not change rectangular box to truncated octahedron\n");
+ }
+ }
}
-void done_mw(t_x11 *x11,t_molwin *mw)
+void done_mw(t_x11 *x11, t_molwin *mw)
{
- x11->UnRegisterCallback(x11,mw->wd.self);
- sfree(mw);
+ x11->UnRegisterCallback(x11, mw->wd.self);
+ sfree(mw);
}
-static void draw_atom(Display *disp,Window w,GC gc,
- atom_id ai,iv2 vec2[],unsigned long col[],int size[],
- gmx_bool bBall,gmx_bool bPlus)
+static void draw_atom(Display *disp, Window w, GC gc,
+ atom_id ai, iv2 vec2[], unsigned long col[], int size[],
+ gmx_bool bBall, gmx_bool bPlus)
{
- int xi,yi;
-
- xi=vec2[ai][XX];
- yi=vec2[ai][YY];
- XSetForeground(disp,gc,col[ai]);
- if (bBall) {
- XFillCircle(disp,w,gc,xi,yi,size[ai]-1);
- XSetForeground(disp,gc,BLACK);
- XDrawCircle(disp,w,gc,xi,yi,size[ai]);
- /* XSetForeground(disp,gc,WHITE);
- XFillCircle(disp,w,gc,xi+4,yi-4,4); */
- }
- else if (bPlus) {
- XDrawLine(disp,w,gc,xi-MSIZE,yi,xi+MSIZE+1,yi);
- XDrawLine(disp,w,gc,xi,yi-MSIZE,xi,yi+MSIZE+1);
- }
- else
- XDrawLine(disp,w,gc,xi-1,yi,xi+1,yi);
-
+ int xi, yi;
+
+ xi = vec2[ai][XX];
+ yi = vec2[ai][YY];
+ XSetForeground(disp, gc, col[ai]);
+ if (bBall)
+ {
+ XFillCircle(disp, w, gc, xi, yi, size[ai]-1);
+ XSetForeground(disp, gc, BLACK);
+ XDrawCircle(disp, w, gc, xi, yi, size[ai]);
+ /* XSetForeground(disp,gc,WHITE);
+ XFillCircle(disp,w,gc,xi+4,yi-4,4); */
+ }
+ else if (bPlus)
+ {
+ XDrawLine(disp, w, gc, xi-MSIZE, yi, xi+MSIZE+1, yi);
+ XDrawLine(disp, w, gc, xi, yi-MSIZE, xi, yi+MSIZE+1);
+ }
+ else
+ {
+ XDrawLine(disp, w, gc, xi-1, yi, xi+1, yi);
+ }
+
}
/* Global variables */
-static rvec gl_fbox,gl_hbox,gl_mhbox;
+static rvec gl_fbox, gl_hbox, gl_mhbox;
static void my_init_pbc(matrix box)
{
- int i;
+ int i;
- for(i=0; (i<DIM); i++) {
- gl_fbox[i] = box[i][i];
- gl_hbox[i] = gl_fbox[i]*0.5;
- gl_mhbox[i] = -gl_hbox[i];
- }
+ for (i = 0; (i < DIM); i++)
+ {
+ gl_fbox[i] = box[i][i];
+ gl_hbox[i] = gl_fbox[i]*0.5;
+ gl_mhbox[i] = -gl_hbox[i];
+ }
}
static gmx_bool local_pbc_dx(rvec x1, rvec x2)
{
- int i;
- real dx;
-
- for(i=0; (i<DIM); i++) {
- dx=x1[i]-x2[i];
- if (dx > gl_hbox[i])
- return FALSE;
- else if (dx <= gl_mhbox[i])
- return FALSE;
- }
- return TRUE;
+ int i;
+ real dx;
+
+ for (i = 0; (i < DIM); i++)
+ {
+ dx = x1[i]-x2[i];
+ if (dx > gl_hbox[i])
+ {
+ return FALSE;
+ }
+ else if (dx <= gl_mhbox[i])
+ {
+ return FALSE;
+ }
+ }
+ return TRUE;
}
-static void draw_bond(Display *disp,Window w,GC gc,
- atom_id ai,atom_id aj,iv2 vec2[],
- rvec x[],unsigned long col[],int size[],gmx_bool bBalls)
+static void draw_bond(Display *disp, Window w, GC gc,
+ atom_id ai, atom_id aj, iv2 vec2[],
+ rvec x[], unsigned long col[], int size[], gmx_bool bBalls)
{
- unsigned long ic,jc;
- int xi,yi,xj,yj;
- int xm,ym;
-
- if (bBalls) {
- draw_atom(disp,w,gc,ai,vec2,col,size,TRUE,FALSE);
- draw_atom(disp,w,gc,aj,vec2,col,size,TRUE,FALSE);
- }
- else {
- if (local_pbc_dx(x[ai],x[aj])) {
- ic=col[ai];
- jc=col[aj];
- xi=vec2[ai][XX];
- yi=vec2[ai][YY];
- xj=vec2[aj][XX];
- yj=vec2[aj][YY];
-
- if (ic != jc) {
- xm=(xi+xj) >> 1;
- ym=(yi+yj) >> 1;
-
- XSetForeground(disp,gc,ic);
- XDrawLine(disp,w,gc,xi,yi,xm,ym);
- XSetForeground(disp,gc,jc);
- XDrawLine(disp,w,gc,xm,ym,xj,yj);
- }
- else {
- XSetForeground(disp,gc,ic);
- XDrawLine(disp,w,gc,xi,yi,xj,yj);
- }
+ unsigned long ic, jc;
+ int xi, yi, xj, yj;
+ int xm, ym;
+
+ if (bBalls)
+ {
+ draw_atom(disp, w, gc, ai, vec2, col, size, TRUE, FALSE);
+ draw_atom(disp, w, gc, aj, vec2, col, size, TRUE, FALSE);
+ }
+ else
+ {
+ if (local_pbc_dx(x[ai], x[aj]))
+ {
+ ic = col[ai];
+ jc = col[aj];
+ xi = vec2[ai][XX];
+ yi = vec2[ai][YY];
+ xj = vec2[aj][XX];
+ yj = vec2[aj][YY];
+
+ if (ic != jc)
+ {
+ xm = (xi+xj) >> 1;
+ ym = (yi+yj) >> 1;
+
+ XSetForeground(disp, gc, ic);
+ XDrawLine(disp, w, gc, xi, yi, xm, ym);
+ XSetForeground(disp, gc, jc);
+ XDrawLine(disp, w, gc, xm, ym, xj, yj);
+ }
+ else
+ {
+ XSetForeground(disp, gc, ic);
+ XDrawLine(disp, w, gc, xi, yi, xj, yj);
+ }
+ }
}
- }
}
-int compare_obj(const void *a,const void *b)
-{
- t_object *oa,*ob;
- real z;
-
- oa=(t_object *)a;
- ob=(t_object *)b;
-
- z=oa->z-ob->z;
-
- if (z < 0)
- return 1;
- else if (z > 0)
- return -1;
- else
- return 0;
+int compare_obj(const void *a, const void *b)
+{
+ t_object *oa, *ob;
+ real z;
+
+ oa = (t_object *)a;
+ ob = (t_object *)b;
+
+ z = oa->z-ob->z;
+
+ if (z < 0)
+ {
+ return 1;
+ }
+ else if (z > 0)
+ {
+ return -1;
+ }
+ else
+ {
+ return 0;
+ }
}
void create_visibility(t_manager *man)
-{
- t_object *obj;
- int i;
-
- for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
- if (obj->eV != eVHidden) {
- man->bVis[obj->ai]=TRUE;
- switch (obj->eO) {
- case eOBond:
- case eOHBond:
- man->bVis[obj->aj]=TRUE;
- break;
- default:
- break;
- }
+{
+ t_object *obj;
+ int i;
+
+ for (i = 0, obj = man->obj; (i < man->nobj); i++, obj++)
+ {
+ if (obj->eV != eVHidden)
+ {
+ man->bVis[obj->ai] = TRUE;
+ switch (obj->eO)
+ {
+ case eOBond:
+ case eOHBond:
+ man->bVis[obj->aj] = TRUE;
+ break;
+ default:
+ break;
+ }
+ }
}
}
void z_fill(t_manager *man, real *zz)
-{
- t_object *obj;
- int i;
-
- for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
- switch (obj->eO) {
- case eOSingle:
- obj->z = zz[obj->ai];
- break;
- case eOBond:
- case eOHBond:
- obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
- break;
- default:
- break;
+{
+ t_object *obj;
+ int i;
+
+ for (i = 0, obj = man->obj; (i < man->nobj); i++, obj++)
+ {
+ switch (obj->eO)
+ {
+ case eOSingle:
+ obj->z = zz[obj->ai];
+ break;
+ case eOBond:
+ case eOHBond:
+ obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
+ break;
+ default:
+ break;
+ }
}
}
int filter_vis(t_manager *man)
{
- int i,nobj,nvis,nhide;
- atom_id ai;
- gmx_bool bAdd,*bVis;
- t_object *obj;
- t_object *newobj;
-
- nobj=man->nobj;
- snew(newobj,nobj);
- obj=man->obj;
- bVis=man->bVis;
- nvis=0;
- nhide=nobj-1;
- for(i=0; (i<nobj); i++,obj++) {
- ai=obj->ai;
- bAdd=bVis[ai];
- if (bAdd)
- if (obj->eO != eOSingle)
- bAdd=bVis[obj->aj];
- if (bAdd)
- newobj[nvis++]=*obj;
- else
- newobj[nhide--]=*obj;
- }
- sfree(man->obj);
- man->obj=newobj;
-
- return nvis;
+ int i, nobj, nvis, nhide;
+ atom_id ai;
+ gmx_bool bAdd, *bVis;
+ t_object *obj;
+ t_object *newobj;
+
+ nobj = man->nobj;
+ snew(newobj, nobj);
+ obj = man->obj;
+ bVis = man->bVis;
+ nvis = 0;
+ nhide = nobj-1;
+ for (i = 0; (i < nobj); i++, obj++)
+ {
+ ai = obj->ai;
+ bAdd = bVis[ai];
+ if (bAdd)
+ {
+ if (obj->eO != eOSingle)
+ {
+ bAdd = bVis[obj->aj];
+ }
+ }
+ if (bAdd)
+ {
+ newobj[nvis++] = *obj;
+ }
+ else
+ {
+ newobj[nhide--] = *obj;
+ }
+ }
+ sfree(man->obj);
+ man->obj = newobj;
+
+ return nvis;
}
-void draw_objects(Display *disp,Window w,GC gc,int nobj,
- t_object objs[],iv2 vec2[],rvec x[],
- unsigned long col[],int size[],gmx_bool bShowHydro,int bond_type,
- gmx_bool bPlus)
+void draw_objects(Display *disp, Window w, GC gc, int nobj,
+ t_object objs[], iv2 vec2[], rvec x[],
+ unsigned long col[], int size[], gmx_bool bShowHydro, int bond_type,
+ gmx_bool bPlus)
{
- gmx_bool bBalls;
- int i;
- t_object *obj;
-
- bBalls=FALSE;
- switch (bond_type) {
- case eBThin:
- XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
- break;
- case eBFat:
- XSetLineAttributes(disp,gc,3,LineSolid,CapNotLast,JoinRound);
- break;
- case eBVeryFat:
- XSetLineAttributes(disp,gc,5,LineSolid,CapNotLast,JoinRound);
- break;
- case eBSpheres:
- bBalls=TRUE;
- bPlus=FALSE;
- break;
- default:
- gmx_fatal(FARGS,"Invalid bond_type selected: %d\n",bond_type);
- break;
- }
- for(i=0; (i<nobj); i++) {
- obj=&(objs[i]);
- switch (obj->eO) {
- case eOSingle:
- draw_atom(disp,w,gc,obj->ai,vec2,col,size,bBalls,bPlus);
- break;
- case eOBond:
- draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
- break;
- case eOHBond:
- if (bShowHydro)
- draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
- break;
- default:
- break;
+ gmx_bool bBalls;
+ int i;
+ t_object *obj;
+
+ bBalls = FALSE;
+ switch (bond_type)
+ {
+ case eBThin:
+ XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
+ break;
+ case eBFat:
+ XSetLineAttributes(disp, gc, 3, LineSolid, CapNotLast, JoinRound);
+ break;
+ case eBVeryFat:
+ XSetLineAttributes(disp, gc, 5, LineSolid, CapNotLast, JoinRound);
+ break;
+ case eBSpheres:
+ bBalls = TRUE;
+ bPlus = FALSE;
+ break;
+ default:
+ gmx_fatal(FARGS, "Invalid bond_type selected: %d\n", bond_type);
+ break;
+ }
+ for (i = 0; (i < nobj); i++)
+ {
+ obj = &(objs[i]);
+ switch (obj->eO)
+ {
+ case eOSingle:
+ draw_atom(disp, w, gc, obj->ai, vec2, col, size, bBalls, bPlus);
+ break;
+ case eOBond:
+ draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
+ break;
+ case eOHBond:
+ if (bShowHydro)
+ {
+ draw_bond(disp, w, gc, obj->ai, obj->aj, vec2, x, col, size, bBalls);
+ }
+ break;
+ default:
+ break;
+ }
}
- }
- XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
+ XSetLineAttributes(disp, gc, 1, LineSolid, CapNotLast, JoinRound);
}
-static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
+static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
{
- real inv_z;
+ real inv_z;
- inv_z=1.0/x4[ZZ];
- v2[XX]=x0+sx*x4[XX]*inv_z;
- v2[YY]=y0-sy*x4[YY]*inv_z;
+ inv_z = 1.0/x4[ZZ];
+ v2[XX] = x0+sx*x4[XX]*inv_z;
+ v2[YY] = y0-sy*x4[YY]*inv_z;
}
-static void draw_box(t_x11 *x11,Window w,t_3dview *view,matrix box,
- int x0,int y0,real sx,real sy,int boxtype)
+static void draw_box(t_x11 *x11, Window w, t_3dview *view, matrix box,
+ int x0, int y0, real sx, real sy, int boxtype)
{
- rvec rect_tri[8] = {
- { 0,0,0 }, { 1,0,0 }, { 1,1,0 }, { 0,1,0 },
- { 0,0,1 }, { 1,0,1 }, { 1,1,1 }, { 0,1,1 }
- };
- int tr_bonds[12][2] = {
- { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
- { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
- { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
- };
- static int *edge=NULL;
- int i,j,k,i0,i1;
- rvec corner[NCUCEDGE],box_center;
- vec4 x4;
- iv2 vec2[NCUCEDGE],tv2;
-
- calc_box_center(view->ecenter,box,box_center);
- if (boxtype == esbTrunc) {
- calc_compact_unitcell_vertices(view->ecenter,box,corner);
- if (edge == NULL)
- edge = compact_unitcell_edges();
-
- for(i=0; (i<NCUCEDGE); i++) {
- m4_op(view->proj,corner[i],x4);
- v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
+ rvec rect_tri[8] = {
+ { 0, 0, 0 }, { 1, 0, 0 }, { 1, 1, 0 }, { 0, 1, 0 },
+ { 0, 0, 1 }, { 1, 0, 1 }, { 1, 1, 1 }, { 0, 1, 1 }
+ };
+ int tr_bonds[12][2] = {
+ { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
+ { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
+ { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
+ };
+ static int *edge = NULL;
+ int i, j, k, i0, i1;
+ rvec corner[NCUCEDGE], box_center;
+ vec4 x4;
+ iv2 vec2[NCUCEDGE], tv2;
+
+ calc_box_center(view->ecenter, box, box_center);
+ if (boxtype == esbTrunc)
+ {
+ calc_compact_unitcell_vertices(view->ecenter, box, corner);
+ if (edge == NULL)
+ {
+ edge = compact_unitcell_edges();
+ }
+
+ for (i = 0; (i < NCUCEDGE); i++)
+ {
+ m4_op(view->proj, corner[i], x4);
+ v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
+ }
+ XSetForeground(x11->disp, x11->gc, YELLOW);
+ for (i = 0; i < NCUCEDGE; i++)
+ {
+ i0 = edge[2*i];
+ i1 = edge[2*i+1];
+ XDrawLine(x11->disp, w, x11->gc,
+ vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
+ }
}
- XSetForeground(x11->disp,x11->gc,YELLOW);
- for (i=0; i<NCUCEDGE; i++) {
- i0 = edge[2*i];
- i1 = edge[2*i+1];
- XDrawLine(x11->disp,w,x11->gc,
- vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
- }
- }
- else {
- if (boxtype == esbRect)
- for(j=0; (j<DIM); j++)
- box_center[j] -= 0.5*box[j][j];
else
- for(i=0; (i<DIM); i++)
- for(j=0; (j<DIM); j++)
- box_center[j] -= 0.5*box[i][j];
- for (i=0; (i<8); i++) {
- clear_rvec(corner[i]);
- for (j=0; (j<DIM); j++) {
- if (boxtype == esbTri) {
- for (k=0; (k<DIM); k++)
- corner[i][k] += rect_tri[i][j]*box[j][k];
- }
- else
- corner[i][j] = rect_tri[i][j]*box[j][j];
- }
- rvec_inc(corner[i],box_center);
- m4_op(view->proj,corner[i],x4);
- v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
- }
- if (debug) {
- pr_rvecs(debug,0,"box",box,DIM);
- pr_rvecs(debug,0,"corner",corner,8);
- }
- XSetForeground(x11->disp,x11->gc,YELLOW);
- for (i=0; (i<12); i++) {
- i0 = tr_bonds[i][0];
- i1 = tr_bonds[i][1];
- XDrawLine(x11->disp,w,x11->gc,
- vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
+ {
+ if (boxtype == esbRect)
+ {
+ for (j = 0; (j < DIM); j++)
+ {
+ box_center[j] -= 0.5*box[j][j];
+ }
+ }
+ else
+ {
+ for (i = 0; (i < DIM); i++)
+ {
+ for (j = 0; (j < DIM); j++)
+ {
+ box_center[j] -= 0.5*box[i][j];
+ }
+ }
+ }
+ for (i = 0; (i < 8); i++)
+ {
+ clear_rvec(corner[i]);
+ for (j = 0; (j < DIM); j++)
+ {
+ if (boxtype == esbTri)
+ {
+ for (k = 0; (k < DIM); k++)
+ {
+ corner[i][k] += rect_tri[i][j]*box[j][k];
+ }
+ }
+ else
+ {
+ corner[i][j] = rect_tri[i][j]*box[j][j];
+ }
+ }
+ rvec_inc(corner[i], box_center);
+ m4_op(view->proj, corner[i], x4);
+ v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
+ }
+ if (debug)
+ {
+ pr_rvecs(debug, 0, "box", box, DIM);
+ pr_rvecs(debug, 0, "corner", corner, 8);
+ }
+ XSetForeground(x11->disp, x11->gc, YELLOW);
+ for (i = 0; (i < 12); i++)
+ {
+ i0 = tr_bonds[i][0];
+ i1 = tr_bonds[i][1];
+ XDrawLine(x11->disp, w, x11->gc,
+ vec2[i0][XX], vec2[i0][YY], vec2[i1][XX], vec2[i1][YY]);
+ }
}
- }
}
-void set_sizes(t_manager *man,real sx,real sy)
+void set_sizes(t_manager *man, real sx, real sy)
{
- int i;
-
- for(i=0; (i<man->natom); i++)
- if (man->bVis[i])
- man->size[i]=180*man->vdw[i];
+ int i;
+
+ for (i = 0; (i < man->natom); i++)
+ {
+ if (man->bVis[i])
+ {
+ man->size[i] = 180*man->vdw[i];
+ }
+ }
}
-void draw_mol(t_x11 *x11,t_manager *man)
+void draw_mol(t_x11 *x11, t_manager *man)
{
- static char tstr[2][20];
- static int ntime=0;
- t_windata *win;
- t_3dview *view;
- t_molwin *mw;
- int i,x0,y0,nvis;
- iv2 *vec2;
- real sx,sy;
- vec4 x4;
-
- if (!man->status)
- return;
-
- view=man->view;
- mw=man->molw;
-
- win=&(mw->wd);
-
- vec2=man->ix;
- x0=win->width/2;
- y0=win->height/2;
- sx=win->width/2*view->sc_x;
- sy=win->height/2*view->sc_y;
-
- my_init_pbc(man->box);
-
- /* create_visibility(man); */
-
- for(i=0; (i<man->natom); i++) {
- if (man->bVis[i]) {
- m4_op(view->proj,man->x[i],x4);
- man->zz[i]=x4[ZZ];
- v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
+ static char tstr[2][20];
+ static int ntime = 0;
+ t_windata *win;
+ t_3dview *view;
+ t_molwin *mw;
+ int i, x0, y0, nvis;
+ iv2 *vec2;
+ real sx, sy;
+ vec4 x4;
+
+ if (!man->status)
+ {
+ return;
+ }
+
+ view = man->view;
+ mw = man->molw;
+
+ win = &(mw->wd);
+
+ vec2 = man->ix;
+ x0 = win->width/2;
+ y0 = win->height/2;
+ sx = win->width/2*view->sc_x;
+ sy = win->height/2*view->sc_y;
+
+ my_init_pbc(man->box);
+
+ /* create_visibility(man); */
+
+ for (i = 0; (i < man->natom); i++)
+ {
+ if (man->bVis[i])
+ {
+ m4_op(view->proj, man->x[i], x4);
+ man->zz[i] = x4[ZZ];
+ v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
+ }
}
- }
- set_sizes(man,sx,sy);
-
- z_fill (man,man->zz);
-
- /* Start drawing */
- XClearWindow(x11->disp,win->self);
-
- /* Draw Time */
- sprintf(tstr[ntime],"Time: %.3f ps",man->time);
- if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
- set_vbtime(x11,man->vbox,tstr[ntime]);
- ntime=1-ntime;
- }
-
- if (mw->boxtype != esbNone)
- draw_box(x11,win->self,view,man->box,x0,y0,sx,sy,mw->boxtype);
-
- /* Should sort on Z-Coordinates here! */
- nvis=filter_vis(man);
- if (nvis && man->bSort)
- qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
-
- /* Draw the objects */
- draw_objects(x11->disp,win->self,x11->gc,
- nvis,man->obj,man->ix,man->x,man->col,man->size,
- mw->bShowHydrogen,mw->bond_type,man->bPlus);
-
- /* Draw the labels */
- XSetForeground(x11->disp,x11->gc,WHITE);
- for(i=0; (i<man->natom); i++) {
- if (man->bLabel[i] && man->bVis[i]) {
- XDrawString(x11->disp,win->self,x11->gc,vec2[i][XX]+2,vec2[i][YY]-2,
- man->szLab[i],strlen(man->szLab[i]));
+ set_sizes(man, sx, sy);
+
+ z_fill (man, man->zz);
+
+ /* Start drawing */
+ XClearWindow(x11->disp, win->self);
+
+ /* Draw Time */
+ sprintf(tstr[ntime], "Time: %.3f ps", man->time);
+ if (strcmp(tstr[ntime], tstr[1-ntime]) != 0)
+ {
+ set_vbtime(x11, man->vbox, tstr[ntime]);
+ ntime = 1-ntime;
}
- }
- XSetForeground(x11->disp,x11->gc,x11->fg);
-}
+ if (mw->boxtype != esbNone)
+ {
+ draw_box(x11, win->self, view, man->box, x0, y0, sx, sy, mw->boxtype);
+ }
+
+ /* Should sort on Z-Coordinates here! */
+ nvis = filter_vis(man);
+ if (nvis && man->bSort)
+ {
+ qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
+ }
+ /* Draw the objects */
+ draw_objects(x11->disp, win->self, x11->gc,
+ nvis, man->obj, man->ix, man->x, man->col, man->size,
+ mw->bShowHydrogen, mw->bond_type, man->bPlus);
+
+ /* Draw the labels */
+ XSetForeground(x11->disp, x11->gc, WHITE);
+ for (i = 0; (i < man->natom); i++)
+ {
+ if (man->bLabel[i] && man->bVis[i])
+ {
+ XDrawString(x11->disp, win->self, x11->gc, vec2[i][XX]+2, vec2[i][YY]-2,
+ man->szLab[i], strlen(man->szLab[i]));
+ }
+ }
+
+ XSetForeground(x11->disp, x11->gc, x11->fg);
+}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff