-/*
- *
- * 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.
- * Copyright (c) 2001-2004, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * 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
- */
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
-#include <stdlib.h>
-#include <math.h>
-#include <string.h>
-#include "macros.h"
-#include "Xstuff.h"
-#include "xutil.h"
-#include "futil.h"
-#include "x11.h"
-#include "smalloc.h"
-#include "statutil.h"
-#include "rama.bm"
-#include "nrama.h"
-
-#include "gromacs/commandline/cmdlinemodulemanager.h"
-
-#define MAXDEG 360
-
-enum {
- ebQuit, ebStart, ebStop, ebRewind, ebGly, ebutNR
-};
-
-static real scx, scy;
-#define SX(x) ((int)(((x)+M_PI)*scx))
-#define SY(y) ((int)((M_PI-(y))*scy))
-
-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];
-} t_app;
-
-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);
- }
-}
-
-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;
- }
- }
- 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)
-{
- 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;
-}
-
-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;
- }
-
- 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)
-{
- 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)
-{
- 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;
- }
- return FALSE;
-}
-
-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;
-}
-
-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 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 gmx_xrama(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_app *app;
- t_filenm fnm[] = {
- { efTRX, "-f", NULL, ffREAD },
- { efTPX, NULL, NULL, ffREAD }
- };
-#define NFILE asize(fnm)
-
- if (!parse_common_args(&argc, argv, PCA_CAN_TIME, NFILE, fnm,
- 0, NULL, asize(desc), desc, 0, NULL, &oenv))
- {
- return 0;
- }
-
-
- 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);
-
- 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);
-
- return 0;
-}
-
-int main(int argc, char *argv[])
-{
- return gmx::CommandLineModuleManager::runAsMainCMain(argc, argv, &gmx_xrama);
-}
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff