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|
/*******************************************************************************
* *
* Viewmol *
* *
* D R A W E L . C *
* *
* Copyright (c) Joerg-R. Hill, December 2000 *
* *
********************************************************************************
*
* $Id: drawel.c,v 1.5 2000/12/10 15:05:02 jrh Exp $
* $Log: drawel.c,v $
* Revision 1.5 2000/12/10 15:05:02 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:25:12 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:47:09 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:47:29 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:40:27 jrh
* Initial revision
*
*/
#include<math.h>
#include<stdio.h>
#include<stdlib.h>
#include<X11/Intrinsic.h>
#include<X11/StringDefs.h>
#include<X11/keysym.h>
#include<Xm/Xm.h>
#include<GL/gl.h>
#include "viewmol.h"
void updateMOs(int);
extern double makeTics(double, double, double *, char *);
extern void setWindowColor(int, Pixel, const float*);
extern void (*drawBegin)(GLenum), (*drawEnd)(void), (*drawVertex2d)(double, double);
extern void (*drawString)(char *, double, double, double, double, GLuint);
extern void (*drawLineStipple)(GLint, GLushort);
extern void (*drawLineWidth)(GLfloat);
extern void (*drawDisable)(GLenum);
extern void printDialog(Widget, caddr_t, XmAnyCallbackStruct *);
extern void pixelToWorld(int, double *, double *);
extern void drawBackground(int, Pixel, float);
extern int StringWidth(XFontStruct *, char *);
extern void setMenuItem(int, int);
extern void fremem(void **);
extern void deleteGridObjects(void);
extern void redraw(int);
extern void annotateWavefunction(void);
extern char *getStringResource(Widget, char *);
extern void selectMolecule(Widget, caddr_t, XmToggleButtonCallbackStruct *);
extern int makeAnnotation(int, int, float, float, float, int, const GLfloat *,
int, int, char *);
extern int existsGridObject(void);
extern void calcmo(void);
extern struct MOLECULE *molecules;
extern struct WINDOW windows[];
extern Widget topShell;
extern Pixel stdcol[9];
extern double denres, *grid;
extern int nmolecule, iwavef;
extern int unit, selectAtom, selectAtomAnnotation, automaticRecalculate;
extern int picking, swapBuffers;
void drawMODiagram(Widget w, caddr_t client_data, XmDrawingAreaCallbackStruct *data)
{
char line[15], trans[15];
char form[8], units[7];
double scan[500];
double eunit=1.0, e1h, e2h, e;
double xpix, ypix, strl=0.0e0;
double ticMark, ticSave, ticInc;
double smax, shape, center, ehelp, fac;
double off1, off2, off;
const float red[4] = {1.0, 0.0, 0.0, 0.0};
const float blue[4] = {0.0, 0.0, 1.0, 0.0};
const float white[4] = {1.0, 1.0, 1.0, 0.0};
int renderMode, imol;
register double l;
register int i, j;
/* This subroutine draws a MO energy diagram */
/* Convert units from Hartree/particle */
switch (unit)
{
case HARTREE: eunit=1.0; /* to Hartree/particle */
strcpy(units, "Eh");
break;
case KJ_MOL: eunit=2625.5001; /* to kJ/mol */
strcpy(units, "kJ/mol");
break;
case EV: eunit=27.211611; /* to eV */
strcpy(units, "eV");
break;
case CM: eunit=4.3598149e6/(6.626176*2.99792458); /* to 1/cm (E/hc) */
strcpy(units, "1/cm");
break;
}
imol=windows[MO].set;
glGetIntegerv(GL_RENDER_MODE, &renderMode);
if (renderMode == GL_RENDER)
glXMakeCurrent(XtDisplay(windows[MO].widget), XtWindow(windows[MO].widget), windows[MO].context);
if (!picking)
{
glMatrixMode(GL_PROJECTION);
glLoadIdentity();
}
pixelToWorld(MO, &xpix, &ypix);
drawBackground(MO, windows[MO].background, 0.0);
setWindowColor(FOREGROUND, windows[MO].foreground, windows[MO].foreground_rgb);
glOrtho(windows[MO].left, windows[MO].right, windows[MO].bottom,
windows[MO].top, windows[MO].near, windows[MO].far);
e1h=windows[MO].bottom*eunit;
e2h=windows[MO].top*eunit;
glShadeModel(GL_FLAT);
/* Calculate and draw tic marks */
glPushName(imol);
ticInc=makeTics(e1h, e2h, &ticMark, form);
ticSave=ticMark;
do
{
if (fabs(ticMark) < 1.0e-5) ticMark=0.0;
sprintf(line, form, ticMark);
l=(double)(StringWidth(windows[MO].font, line)+9.0);
strl= strl > l ? strl : l;
(*drawString)(line, 2.0*xpix, ticMark/eunit-5.0*ypix, 0.0, 0.0, windows[MO].GLfontId);
ticMark+=ticInc;
} while (ticMark < e2h);
strl*=xpix;
ticMark=ticSave;
(*drawLineWidth)((GLfloat)1.);
glEnable(GL_LINE_STIPPLE); /* Dotted lines */
(*drawLineStipple)(1, 0x3333);
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl, 0.0);
(*drawVertex2d)(1.0e0, 0.0);
(*drawEnd)();
(*drawDisable)(GL_LINE_STIPPLE);
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl, windows[MO].bottom);
(*drawVertex2d)(strl, windows[MO].top);
(*drawEnd)();
do
{
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl-5.0*xpix, ticMark/eunit);
(*drawVertex2d)(strl+5.0*xpix, ticMark/eunit);
(*drawEnd)();
ticMark+=ticInc;
} while (ticMark < e2h);
(*drawString)(units, 2.0*xpix, (ticMark-5.0*ticInc/2.0)/eunit, 0.0, 0.0, windows[MO].GLfontId);
/* Draw energy levels */
if (windows[MO].mode == DENSITY_OF_STATES)
{
e=windows[MO].bottom;
smax=0.0;
for (i=0; i<500; i++)
{
scan[i]=0.0;
for (j=0; j<molecules[imol].nbasfu; j++)
{
shape=e-molecules[imol].orbitals[j].energy;
scan[i]+=exp(-shape*shape/denres);
}
smax= smax > scan[i] ? smax : scan[i];
e+=(windows[MO].top-windows[MO].bottom)/500.0;
}
(*drawBegin)(GL_LINE_STRIP);
(*drawVertex2d)(scan[0]*(1.0-strl)/smax+strl, windows[MO].bottom);
for (i=1; i<500; i++)
(*drawVertex2d)(scan[i]*(1.0-strl)/smax+strl, windows[MO].bottom+
(double)i*(windows[MO].top-windows[MO].bottom)/500.0);
(*drawEnd)();
}
else
{
for (i=0; i<molecules[imol].nbasfu; i++)
{
if (i != molecules[imol].imo)
{
glPushName(i+1);
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl+20.0*xpix, molecules[imol].orbitals[i].energy);
(*drawVertex2d)(1.0-20.0*xpix, molecules[imol].orbitals[i].energy);
(*drawEnd)();
glPopName();
}
}
/* Draw the selected energy level with symmetry and energy
in a centered box */
if (molecules[imol].imo != (-1))
{
setWindowColor(FOREGROUND, stdcol[RED], red);
glPushName(molecules[imol].imo+1);
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl+20.0*xpix, molecules[imol].orbitals[molecules[imol].imo].energy);
(*drawVertex2d)(1.0-20.0*xpix, molecules[imol].orbitals[molecules[imol].imo].energy);
(*drawEnd)();
glPopName();
center=0.5+strl*0.5;
if (molecules[imol].imosave != (-1) && molecules[imol].imosave != molecules[imol].imo)
{
ehelp=molecules[imol].orbitals[molecules[imol].imo].energy-molecules[imol].orbitals[molecules[imol].imosave].energy;
(*drawBegin)(GL_LINES);
(*drawVertex2d)(strl+20.0*xpix, molecules[imol].orbitals[molecules[imol].imosave].energy);
(*drawVertex2d)(1.0-20.0*xpix, molecules[imol].orbitals[molecules[imol].imosave].energy);
(*drawEnd)();
setWindowColor(FOREGROUND, stdcol[BLUE], blue);
(*drawBegin)(GL_LINES);
(*drawVertex2d)(center, molecules[imol].orbitals[molecules[imol].imosave].energy);
(*drawVertex2d)(center, molecules[imol].orbitals[molecules[imol].imo].energy);
(*drawEnd)();
if (molecules[imol].imosave < molecules[imol].imo)
fac=-10.0;
else
fac=10.0;
(*drawBegin)(GL_LINE_STRIP);
(*drawVertex2d)(center-3.0*xpix, molecules[imol].orbitals[molecules[imol].imo].energy+fac*ypix);
(*drawVertex2d)(center, molecules[imol].orbitals[molecules[imol].imo].energy);
(*drawVertex2d)(center+3.0*xpix, molecules[imol].orbitals[molecules[imol].imo].energy+fac*ypix);
(*drawEnd)();
sprintf(line, "%.6f", eunit*ehelp);
sprintf(trans, "%s -> %s", molecules[imol].orbitals[molecules[imol].imosave].symmetry,
molecules[imol].orbitals[molecules[imol].imo].symmetry);
ehelp=fabs(ehelp)/2.0+molecules[imol].orbitals[molecules[imol].imo < molecules[imol].imosave ? molecules[imol].imo : molecules[imol].imosave].energy+13.*ypix;
}
else
{
ehelp=molecules[imol].orbitals[molecules[imol].imo].energy;
sprintf(line, "%.6f", eunit*molecules[imol].orbitals[molecules[imol].imo].energy);
sprintf(trans, "%s", molecules[imol].orbitals[molecules[imol].imo].symmetry);
}
off1=(double)(StringWidth(windows[MO].font, trans)+4)/2.0;
off2=(double)(StringWidth(windows[MO].font, line)+4)/2.0;
off=xpix*(off1 > off2 ? off1 : off2);
setWindowColor(FOREGROUND, stdcol[WHITE], white);
if (ehelp-windows[MO].bottom < 27.0*ypix)
{
glRectd(center-off, ehelp+27.0*ypix, center+off, ehelp);
setWindowColor(FOREGROUND, windows[MO].foreground, windows[MO].foreground_rgb);
(*drawBegin)(GL_LINE_LOOP);
(*drawVertex2d)(center-off, ehelp+27.0*ypix);
(*drawVertex2d)(center-off, ehelp);
(*drawVertex2d)(center+off, ehelp);
(*drawVertex2d)(center+off, ehelp+27.0*ypix);
(*drawEnd)();
(*drawString)(trans, center-(off1-2.0)*xpix, ehelp+16.0*ypix, 0.0, 0.0, windows[MO].GLfontId);
(*drawString)(line, center-(off2-2.0)*xpix, ehelp+3.0*ypix, 0.0, 0.0, windows[MO].GLfontId);
}
else
{
glRectd(center-off, ehelp-27.0*ypix, center+off, ehelp);
setWindowColor(FOREGROUND, windows[MO].foreground, windows[MO].foreground_rgb);
(*drawBegin)(GL_LINE_LOOP);
(*drawVertex2d)(center-off, ehelp-27.0*ypix);
(*drawVertex2d)(center-off, ehelp);
(*drawVertex2d)(center+off, ehelp);
(*drawVertex2d)(center+off, ehelp-27.0*ypix);
(*drawEnd)();
(*drawString)(trans, center-(off1-2.0)*xpix, ehelp-11.0*ypix, 0.0, 0.0, windows[MO].GLfontId);
(*drawString)(line, center-(off2-2.0)*xpix, ehelp-24.0*ypix, 0.0, 0.0, windows[MO].GLfontId);
}
}
}
glPopName();
if (swapBuffers) glXSwapBuffers(XtDisplay(windows[MO].widget), XtWindow(windows[MO].widget));
}
void quitMODiagram(Widget w, caddr_t client_data, XmAnyCallbackStruct *data)
{
register int imol;
imol=windows[MO].set;
deleteGridObjects();
glXMakeCurrent(XtDisplay(windows[VIEWER].widget), XtWindow(windows[VIEWER].widget), windows[VIEWER].context);
fremem((void **)&windows[MO].font);
XtDestroyWidget(XtParent(windows[MO].widget));
windows[MO].widget=0;
setMenuItem(VIEWER_ENERGYLEVEL, True);
if (nmolecule > 0)
{
molecules[imol].imo=(-1);
molecules[imol].imosave=(-1);
redraw(VIEWER);
}
}
void setTransition(Widget w, caddr_t dummy, XmToggleButtonCallbackStruct *data)
{
register int imol;
imol=windows[MO].set;
if (data->set)
molecules[imol].imosave=molecules[imol].imo;
else
molecules[imol].imosave=(-1);
}
void MODiagramKeyAction(KeySym keysym)
{
XmToggleButtonCallbackStruct data;
struct MOLECULE *mol;
int imoSave;
mol=&molecules[windows[MO].set];
imoSave=mol->imo;
switch (keysym)
{
case XK_Print: printDialog((Widget)0, (caddr_t)MO, (XmAnyCallbackStruct *)0);
break;
case XK_Down: if (--mol->imo < 0) mol->imo=mol->nbasfu-1;
break;
case XK_Up: if (++mol->imo >= mol->nbasfu) mol->imo=0;
break;
case XK_Tab: if (nmolecule > 1)
{
data.set=TRUE;
do
{
windows[MO].set++;
if (windows[MO].set >= nmolecule) windows[MO].set=0;
} while (molecules[windows[MO].set].orbitals == NULL);
(void)selectMolecule((Widget)0, (XtPointer)&windows[MO].selectMenu[windows[MO].set],
&data);
}
break;
}
updateMOs(imoSave);
annotateWavefunction();
}
void updateMOs(int imoSave)
{
struct MOLECULE *mol;
const GLfloat black[4] = {0.0, 0.0, 0.0, 0.0};
char *word;
mol=&molecules[windows[MO].set];
if (automaticRecalculate)
{
switch (iwavef)
{
case BASIS_IN_MO: word=getStringResource(topShell, "selectAtomTitle");
selectAtomAnnotation=makeAnnotation(selectAtomAnnotation,
CENTERED, 0.0, 1.0, 0.0, stdcol[BLACK],
black, 0, 0, word);
selectAtom=TRUE;
break;
case MOLECULAR_ORBITAL: selectAtom=FALSE;
if (!existsGridObject()) calcmo();
break;
}
}
if (mol->imo != imoSave && grid != NULL)
fremem((void **)&grid);
if (mol->orbitals[mol->imo].occupation == 0.0 && mol->needMoloch)
setMenuItem(VIEWER_WAVEFUNCTION, False);
else if (mol->basisset != NULL)
setMenuItem(VIEWER_WAVEFUNCTION, True);
}
|
