/*
- *
+ *
* 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 MAXDEG 360
-enum { ebQuit, ebStart, ebStop, ebRewind, ebGly, ebutNR };
+enum {
+ ebQuit, ebStart, ebStop, ebRewind, ebGly, ebutNR
+};
-static real scx,scy;
+static real scx, scy;
#define SX(x) ((int)(((x)+M_PI)*scx))
#define SY(y) ((int)((M_PI-(y))*scy))
-enum { esStop, esGo, esNR };
+enum {
+ esStop, esGo, esNR
+};
typedef struct {
- int status;
- gmx_bool bShowGly;
- gmx_bool *bIsGly;
- t_windata wd;
- t_windata xrwd;
- t_xrama *xr;
- t_windata but[ebutNR];
+ int status;
+ gmx_bool bShowGly;
+ gmx_bool *bIsGly;
+ t_windata wd;
+ t_windata xrwd;
+ t_xrama *xr;
+ t_windata but[ebutNR];
} t_app;
-static void plot_pp(t_x11 *x11,Window w,t_phipsi *pp,t_dih dih[])
+static void plot_pp(t_x11 *x11, Window w, t_phipsi *pp, t_dih dih[])
{
- int x0,y0;
- int th=(XTextHeight(x11->font)+6)/2;
-
- x0=SX(dih[pp->iphi].ang);
- y0=SY(dih[pp->ipsi].ang);
- XFillRectangle(x11->disp,w,x11->gc,x0-1,y0-1,4,4);
- /* Draw Label ? */
- if (pp->bShow)
- TextInRect(x11,w,pp->label,x0+6,y0-th,30,2*th,eXLeft,eYCenter);
+ int x0, y0;
+ int th = (XTextHeight(x11->font)+6)/2;
+
+ x0 = SX(dih[pp->iphi].ang);
+ y0 = SY(dih[pp->ipsi].ang);
+ XFillRectangle(x11->disp, w, x11->gc, x0-1, y0-1, 4, 4);
+ /* Draw Label ? */
+ if (pp->bShow)
+ {
+ TextInRect(x11, w, pp->label, x0+6, y0-th, 30, 2*th, eXLeft, eYCenter);
+ }
}
-static gmx_bool label_pp(t_x11 *x11,Window w,int npp,t_phipsi pp[],
- t_dih dih[],int mx,int my)
+static gmx_bool label_pp(t_x11 *x11, Window w, int npp, t_phipsi pp[],
+ t_dih dih[], int mx, int my)
{
- int d,md,x0,y0;
- int i,imin;
-
- imin=-1;
- md=16;
- for(i=0; (i<npp); i++) {
- x0=SX(dih[pp[i].iphi].ang);
- y0=SY(dih[pp[i].ipsi].ang);
- d=(mx-x0)*(mx-x0)+(my-y0)*(my-y0);
- if (d < md) {
- md=d;
- imin=i;
+ int d, md, x0, y0;
+ int i, imin;
+
+ imin = -1;
+ md = 16;
+ for (i = 0; (i < npp); i++)
+ {
+ x0 = SX(dih[pp[i].iphi].ang);
+ y0 = SY(dih[pp[i].ipsi].ang);
+ d = (mx-x0)*(mx-x0)+(my-y0)*(my-y0);
+ if (d < md)
+ {
+ md = d;
+ imin = i;
+ }
}
- }
- if (imin != -1) {
- pp[imin].bShow=!pp[imin].bShow;
- return TRUE;
- }
- return FALSE;
+ if (imin != -1)
+ {
+ pp[imin].bShow = !pp[imin].bShow;
+ return TRUE;
+ }
+ return FALSE;
}
-static gmx_bool xrCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool xrCallBack(struct t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_app *app;
- t_xrama *xr;
- char buf[256];
- int i;
-
- (void)XTextHeight(x11->font);
- app=(t_app *)data;
- xr=app->xr;
- scx=app->xrwd.width/(2.0*M_PI);
- scy=app->xrwd.height/(2.0*M_PI);
- switch (event->type) {
- case Expose:
- XClearWindow(x11->disp,app->xrwd.self);
- XDrawLine(x11->disp,app->xrwd.self,x11->gc,
- SX(0),SY(-M_PI)+1,SX(0),SY(M_PI)-1);
- XDrawLine(x11->disp,app->xrwd.self,x11->gc,
- SX(-M_PI)+1,SY(0),SX(M_PI)-1,SY(0));
- TextInRect(x11,app->xrwd.self,"Phi",SX(M_PI)-50,SY(0)+4,46,20,eXRight,eYTop);
- TextInRect(x11,app->xrwd.self,"Psi",SX(0)+4,4,46,20,eXLeft,eYTop);
- for(i=0; (i<xr->npp); i++)
- if (app->bShowGly || !app->bIsGly[i])
- plot_pp(x11,app->xrwd.self,&(xr->pp[i]),xr->dih);
- break;
- case ButtonPress:
- if (label_pp(x11,app->xrwd.self,xr->npp,xr->pp,xr->dih,
- event->xbutton.x,event->xbutton.y))
- ExposeWin(x11->disp,app->xrwd.self);
- break;
- case ConfigureNotify:
- app->xrwd.width=event->xconfigure.width;
- app->xrwd.height=event->xconfigure.height;
- break;
- }
- if (app->status == esGo) {
- if (!new_data(app->xr))
- app->status=ebStop;
- else {
- ExposeWin(x11->disp,app->xrwd.self);
- sprintf(buf,"Rama: t=%.2f",app->xr->t);
- XSetStandardProperties(x11->disp,app->wd.self,buf,
- "Rama",0,NULL,0,NULL);
-
+ t_app *app;
+ t_xrama *xr;
+ char buf[256];
+ int i;
+
+ (void)XTextHeight(x11->font);
+ app = (t_app *)data;
+ xr = app->xr;
+ scx = app->xrwd.width/(2.0*M_PI);
+ scy = app->xrwd.height/(2.0*M_PI);
+ switch (event->type)
+ {
+ case Expose:
+ XClearWindow(x11->disp, app->xrwd.self);
+ XDrawLine(x11->disp, app->xrwd.self, x11->gc,
+ SX(0), SY(-M_PI)+1, SX(0), SY(M_PI)-1);
+ XDrawLine(x11->disp, app->xrwd.self, x11->gc,
+ SX(-M_PI)+1, SY(0), SX(M_PI)-1, SY(0));
+ TextInRect(x11, app->xrwd.self, "Phi", SX(M_PI)-50, SY(0)+4, 46, 20, eXRight, eYTop);
+ TextInRect(x11, app->xrwd.self, "Psi", SX(0)+4, 4, 46, 20, eXLeft, eYTop);
+ for (i = 0; (i < xr->npp); i++)
+ {
+ if (app->bShowGly || !app->bIsGly[i])
+ {
+ plot_pp(x11, app->xrwd.self, &(xr->pp[i]), xr->dih);
+ }
+ }
+ break;
+ case ButtonPress:
+ if (label_pp(x11, app->xrwd.self, xr->npp, xr->pp, xr->dih,
+ event->xbutton.x, event->xbutton.y))
+ {
+ ExposeWin(x11->disp, app->xrwd.self);
+ }
+ break;
+ case ConfigureNotify:
+ app->xrwd.width = event->xconfigure.width;
+ app->xrwd.height = event->xconfigure.height;
+ break;
+ }
+ if (app->status == esGo)
+ {
+ if (!new_data(app->xr))
+ {
+ app->status = ebStop;
+ }
+ else
+ {
+ ExposeWin(x11->disp, app->xrwd.self);
+ sprintf(buf, "Rama: t=%.2f", app->xr->t);
+ XSetStandardProperties(x11->disp, app->wd.self, buf,
+ "Rama", 0, NULL, 0, NULL);
+
+ }
}
- }
- return FALSE;
+ return FALSE;
}
-static gmx_bool appCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool appCallBack(struct t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_app *app;
- int win;
-
- app=(t_app *)data;
- for(win=0; (win<ebutNR); win++)
- if (app->but[win].self == w)
- break;
- if (win==ebutNR)
- return FALSE;
+ t_app *app;
+ int win;
- switch(event->type) {
- case Expose:
- TextInWin(x11,&(app->but[win]),app->but[win].text,eXCenter,eYCenter);
- break;
- case ButtonPress:
- switch (win) {
- case ebQuit:
- exit(1);
- case ebStart:
- app->status=esGo;
- ExposeWin(x11->disp,app->xrwd.self);
- break;
- case ebStop:
- app->status=esStop;
- break;
- case ebRewind:
- rewind_trj(app->xr->traj);
- break;
- case ebGly:
- app->bShowGly=!app->bShowGly;
- ExposeWin(x11->disp,app->xrwd.self);
- break;
- default:
- XBell(x11->disp,50);
- break;
+ app = (t_app *)data;
+ for (win = 0; (win < ebutNR); win++)
+ {
+ if (app->but[win].self == w)
+ {
+ break;
+ }
+ }
+ if (win == ebutNR)
+ {
+ return FALSE;
}
- break;
- }
- return FALSE;
+
+ switch (event->type)
+ {
+ case Expose:
+ TextInWin(x11, &(app->but[win]), app->but[win].text, eXCenter, eYCenter);
+ break;
+ case ButtonPress:
+ switch (win)
+ {
+ case ebQuit:
+ exit(1);
+ case ebStart:
+ app->status = esGo;
+ ExposeWin(x11->disp, app->xrwd.self);
+ break;
+ case ebStop:
+ app->status = esStop;
+ break;
+ case ebRewind:
+ rewind_trj(app->xr->traj);
+ break;
+ case ebGly:
+ app->bShowGly = !app->bShowGly;
+ ExposeWin(x11->disp, app->xrwd.self);
+ break;
+ default:
+ XBell(x11->disp, 50);
+ break;
+ }
+ break;
+ }
+ return FALSE;
}
-static void size_app(t_x11 *x11,t_app *app)
+static void size_app(t_x11 *x11, t_app *app)
{
- int i,dx,th;
-
- th=XTextHeight(x11->font)+4;
- dx=app->wd.width/ebutNR;
- for(i=0; (i<ebutNR); i++) {
- app->but[i].width=dx-4;
- app->but[i].height=th+4;
- XMoveResizeWindow(x11->disp,app->but[i].self,i*dx+2,2,dx-4,th+4);
- }
- XMoveResizeWindow(x11->disp,app->xrwd.self,2,th+10,
- app->wd.width-6,app->wd.height-th-10-4);
+ int i, dx, th;
+
+ th = XTextHeight(x11->font)+4;
+ dx = app->wd.width/ebutNR;
+ for (i = 0; (i < ebutNR); i++)
+ {
+ app->but[i].width = dx-4;
+ app->but[i].height = th+4;
+ XMoveResizeWindow(x11->disp, app->but[i].self, i*dx+2, 2, dx-4, th+4);
+ }
+ XMoveResizeWindow(x11->disp, app->xrwd.self, 2, th+10,
+ app->wd.width-6, app->wd.height-th-10-4);
}
-static gmx_bool mainCallBack(struct t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool mainCallBack(struct t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_app *app;
- int wt,ht;
-
- app=(t_app *)data;
- switch (event->type) {
- case ConfigureNotify:
- wt=event->xconfigure.width;
- ht=event->xconfigure.height;
- if ((app->wd.width != wt) || (app->wd.height != ht)) {
- fprintf(stderr,"New wxh = %dx%d\n",wt,ht);
- app->wd.width=wt;
- app->wd.height=ht;
- size_app(x11,app);
+ t_app *app;
+ int wt, ht;
+
+ app = (t_app *)data;
+ switch (event->type)
+ {
+ case ConfigureNotify:
+ wt = event->xconfigure.width;
+ ht = event->xconfigure.height;
+ if ((app->wd.width != wt) || (app->wd.height != ht))
+ {
+ fprintf(stderr, "New wxh = %dx%d\n", wt, ht);
+ app->wd.width = wt;
+ app->wd.height = ht;
+ size_app(x11, app);
+ }
+ break;
}
- break;
- }
- return FALSE;
+ return FALSE;
}
-static t_xrama *init_xrama(t_x11 *x11,Window Parent,int y0,t_app *app)
+static t_xrama *init_xrama(t_x11 *x11, Window Parent, int y0, t_app *app)
{
- t_xrama *xr;
-
- snew(xr,1);
-
- InitWin(&(app->xrwd),2,y0,MAXDEG+1,MAXDEG+1,1,"Ramachandran Movie");
- app->xrwd.self=XCreateSimpleWindow(x11->disp,Parent,app->xrwd.x,app->xrwd.y,
- app->xrwd.width,app->xrwd.height,
- app->xrwd.bwidth,x11->fg,x11->bg);
- x11->RegisterCallback(x11,app->xrwd.self,Parent,xrCallBack,app);
- x11->SetInputMask(x11,app->xrwd.self,ButtonPressMask | ExposureMask |
- StructureNotifyMask);
-
- return xr;
+ t_xrama *xr;
+
+ snew(xr, 1);
+
+ InitWin(&(app->xrwd), 2, y0, MAXDEG+1, MAXDEG+1, 1, "Ramachandran Movie");
+ app->xrwd.self = XCreateSimpleWindow(x11->disp, Parent, app->xrwd.x, app->xrwd.y,
+ app->xrwd.width, app->xrwd.height,
+ app->xrwd.bwidth, x11->fg, x11->bg);
+ x11->RegisterCallback(x11, app->xrwd.self, Parent, xrCallBack, app);
+ x11->SetInputMask(x11, app->xrwd.self, ButtonPressMask | ExposureMask |
+ StructureNotifyMask);
+
+ return xr;
}
-static t_app *init_app(t_x11 *x11,int argc,char *argv[])
+static t_app *init_app(t_x11 *x11, int argc, char *argv[])
{
- static const char *but_nm[ebutNR] = { "Quit", "Start", "Stop", "Rewind", "Toggle Gly" };
- XSizeHints hints;
- Pixmap pm;
- int th;
- t_app *app;
- t_windata *wd;
- int i,dx;
-
- snew(app,1);
- th=XTextHeight(x11->font)+4;
- InitWin(&(app->wd),0,0,MAXDEG+6,MAXDEG+6+th+6,0,"Ramachandran Movie");
- dx=app->wd.width/ebutNR;
- app->wd.self=XCreateSimpleWindow(x11->disp,x11->root,app->wd.x,app->wd.y,
- app->wd.width,app->wd.height,
- app->wd.bwidth,x11->fg,x11->bg);
- x11->RegisterCallback(x11,app->wd.self,x11->root,mainCallBack,app);
- x11->SetInputMask(x11,app->wd.self,StructureNotifyMask);
- hints.flags=0;
- pm=XCreatePixmapFromBitmapData(x11->disp,x11->root,(char *)rama_bits,
- rama_width,rama_height,WHITE,BLACK,1);
- XSetStandardProperties(x11->disp,app->wd.self,app->wd.text,
- "Rama",pm,argv,argc,&hints);
- x11->RegisterCallback(x11,app->wd.self,x11->root,appCallBack,app);
- x11->SetInputMask(x11,app->wd.self,ButtonPressMask | ExposureMask |
- StructureNotifyMask);
-
- app->xr=init_xrama(x11,app->wd.self,th+6,app);
- for(i=0; (i<ebutNR); i++) {
- wd=&(app->but[i]);
- InitWin(wd,i*dx+2,2,dx-4,th,1,but_nm[i]);
- wd->self=XCreateSimpleWindow(x11->disp,app->wd.self,
- wd->x,wd->y,wd->width,wd->height,
- wd->bwidth,x11->fg,x11->bg);
- x11->RegisterCallback(x11,wd->self,app->wd.self,appCallBack,app);
- x11->SetInputMask(x11,wd->self,ButtonPressMask | ExposureMask);
- }
- return app;
+ static const char *but_nm[ebutNR] = { "Quit", "Start", "Stop", "Rewind", "Toggle Gly" };
+ XSizeHints hints;
+ Pixmap pm;
+ int th;
+ t_app *app;
+ t_windata *wd;
+ int i, dx;
+
+ snew(app, 1);
+ th = XTextHeight(x11->font)+4;
+ InitWin(&(app->wd), 0, 0, MAXDEG+6, MAXDEG+6+th+6, 0, "Ramachandran Movie");
+ dx = app->wd.width/ebutNR;
+ app->wd.self = XCreateSimpleWindow(x11->disp, x11->root, app->wd.x, app->wd.y,
+ app->wd.width, app->wd.height,
+ app->wd.bwidth, x11->fg, x11->bg);
+ x11->RegisterCallback(x11, app->wd.self, x11->root, mainCallBack, app);
+ x11->SetInputMask(x11, app->wd.self, StructureNotifyMask);
+ hints.flags = 0;
+ pm = XCreatePixmapFromBitmapData(x11->disp, x11->root, (char *)rama_bits,
+ rama_width, rama_height, WHITE, BLACK, 1);
+ XSetStandardProperties(x11->disp, app->wd.self, app->wd.text,
+ "Rama", pm, argv, argc, &hints);
+ x11->RegisterCallback(x11, app->wd.self, x11->root, appCallBack, app);
+ x11->SetInputMask(x11, app->wd.self, ButtonPressMask | ExposureMask |
+ StructureNotifyMask);
+
+ app->xr = init_xrama(x11, app->wd.self, th+6, app);
+ for (i = 0; (i < ebutNR); i++)
+ {
+ wd = &(app->but[i]);
+ InitWin(wd, i*dx+2, 2, dx-4, th, 1, but_nm[i]);
+ wd->self = XCreateSimpleWindow(x11->disp, app->wd.self,
+ wd->x, wd->y, wd->width, wd->height,
+ wd->bwidth, x11->fg, x11->bg);
+ x11->RegisterCallback(x11, wd->self, app->wd.self, appCallBack, app);
+ x11->SetInputMask(x11, wd->self, ButtonPressMask | ExposureMask);
+ }
+ return app;
}
static void mk_gly(t_app *app)
{
- int i;
-
- snew(app->bIsGly,app->xr->npp);
- for(i=0; (i<app->xr->npp); i++) {
- if (strstr(app->xr->pp[i].label,"GLY") != NULL)
- app->bIsGly[i]=TRUE;
- }
-}
-
-int main(int argc,char *argv[])
+ int i;
+
+ snew(app->bIsGly, app->xr->npp);
+ for (i = 0; (i < app->xr->npp); i++)
+ {
+ if (strstr(app->xr->pp[i].label, "GLY") != NULL)
+ {
+ app->bIsGly[i] = TRUE;
+ }
+ }
+}
+
+int main(int argc, char *argv[])
{
- const char *desc[] = {
- "[TT]g_xrama[tt] shows a Ramachandran movie, that is, it shows",
- "the Phi/Psi angles as a function of time in an X-Window.[PAR]"
- "Static Phi/Psi plots for printing can be made with [TT]g_rama[tt].[PAR]",
- "Some of the more common X command line options can be used:[BR]",
- "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt], changes the font."
- };
-
- output_env_t oenv;
- t_x11 *x11;
- t_topology *ramatop;
- t_app *app;
- t_filenm fnm[] = {
- { efTRX, "-f", NULL, ffREAD },
- { efTPX, NULL, NULL, ffREAD }
- };
+ const char *desc[] = {
+ "[TT]g_xrama[tt] shows a Ramachandran movie, that is, it shows",
+ "the Phi/Psi angles as a function of time in an X-Window.[PAR]"
+ "Static Phi/Psi plots for printing can be made with [TT]g_rama[tt].[PAR]",
+ "Some of the more common X command line options can be used:[BR]",
+ "[TT]-bg[tt], [TT]-fg[tt] change colors, [TT]-font fontname[tt], changes the font."
+ };
+
+ output_env_t oenv;
+ t_x11 *x11;
+ t_topology *ramatop;
+ t_app *app;
+ t_filenm fnm[] = {
+ { efTRX, "-f", NULL, ffREAD },
+ { efTPX, NULL, NULL, ffREAD }
+ };
#define NFILE asize(fnm)
- CopyRight(stderr,argv[0]);
- parse_common_args(&argc,argv,PCA_CAN_TIME,NFILE,fnm,0,NULL,
- asize(desc),desc,0,NULL,&oenv);
-
-
- if ((x11=GetX11(&argc,argv)) == NULL) {
- fprintf(stderr,"Can't open display, set your DISPLAY environment variable\n");
- exit(1);
- }
- XSetForeground(x11->disp,x11->gc,x11->fg);
- app=init_app(x11,argc,argv);
-
- ramatop = init_rama(oenv,ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPX,NFILE,fnm),
- app->xr,3);
- mk_gly(app);
-
- XMapWindow(x11->disp,app->wd.self);
- XMapSubwindows(x11->disp,app->wd.self);
- x11->MainLoop(x11);
- x11->CleanUp(x11);
-
- thanx(stderr);
-
- return 0;
+ CopyRight(stderr, argv[0]);
+ parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm, 0, NULL,
+ asize(desc), desc, 0, NULL, &oenv);
+
+
+ if ((x11 = GetX11(&argc, argv)) == NULL)
+ {
+ fprintf(stderr, "Can't open display, set your DISPLAY environment variable\n");
+ exit(1);
+ }
+ XSetForeground(x11->disp, x11->gc, x11->fg);
+ app = init_app(x11, argc, argv);
+
+ ramatop = init_rama(oenv, ftp2fn(efTRX, NFILE, fnm), ftp2fn(efTPX, NFILE, fnm),
+ app->xr, 3);
+ mk_gly(app);
+
+ XMapWindow(x11->disp, app->wd.self);
+ XMapSubwindows(x11->disp, app->wd.self);
+ x11->MainLoop(x11);
+ x11->CleanUp(x11);
+
+ thanx(stderr);
+
+ return 0;
}
-
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff