xmdview.c

一个很好的分子动力学程序

/*
 * xv.c -
 */

/*
 * Include files required by functions.
 */
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <math.h>
#include <X11/Xlib.h>
#include "particle.h"
#include "cdhouse.h"
#include "cdcor.h"
#include "cdalloc.h"
#include "hideatom.h"
#include "llist2.h"
#include "grdevsub.h"
#include "iofunc.h"

/*
 * Include files required for all Toolkit programs.
 */
#include <X11/Intrinsic.h>
#include <X11/StringDefs.h>

/*
 * Public include file for widgets we actually use in this file.
 */
#include <X11/Shell.h>          /* For popup dialog box shells */
#include <X11/Xaw/SmeBSB.h>     /* For menu buttons */
#include <X11/Xaw/MenuButton.h> /* Menu (cascade) buttons */
#include <X11/Xaw/SimpleMenu.h> /* Pop up menus */
#include <X11/Xaw/Command.h>    /* Command (push) buttons */
#include <X11/Xaw/Box.h>        /* Main window */
#include <X11/Xaw/Dialog.h>     /* For dialog boxes */
#include <X11/Xaw/Repeater.h>   /* For holding down buttons */
#include <X11/Xaw/Label.h>      /* For help screen */
#include "checkmark"  /* Check mark for selected menu items */

/*
 * All the headers for menus, toolbar buttons, and local functions
 */
#include "xmdview.h"

/*
 * Defines
 */
#define BOOLEAN int
#define TRUE 1
#define FALSE 0
#define NSTR 255
#define ATOM_MARGIN_X0 20
#define ATOM_MARGIN_X1 20
#define ATOM_MARGIN_Y0 20
#define ATOM_MARGIN_Y1 20 
#define MENU_BOX_HEIGHT 35
#define INFO_BOX_HEIGHT 75
#define ATOM_RADIUS_0 1e-8
#define DEG_TO_RAD 0.017453293
#define STEREO_INC 0.5
#define XPAGE 8.5 
#define YPAGE 11.0
#define XMARG 1.0
#define TOP_MARG 1.0
#define BOTTOM_MARG 1.0

/*
 * Macro definitions
 */
#define WRITEMSG \
	{ \
	printf("\nIn file, %s, at line, %d.", __FILE__, __LINE__); \
	fflush(stdout); \
	}

#define DISPLAY_BW Display_m,Window_m,GC_m
#define DISPLAY_TYPE(i) Display_m,Window_m,GC_Type_m[i]

#define REFRESH \
	{ \
	ClearBox(AtomBox_m); \
	DrawInfoBox(); \
	DrawAtomsFunction(); \
	XFlush(Display_m); \
	}

#define DRAWATOM(DISP,XPOS,YPOS,WIDTH) \
	{ \
		XFillArc(DISP, XPOS, YPOS, WIDTH, WIDTH, 0, 360*64); \
		XDrawArc(DISPLAY_BW, XPOS, YPOS, WIDTH, WIDTH, 0, 360*64); \
	}

#define ASSERT(TEST) if (!(TEST)) \
   printf ("Failed assertion (%s) in file %s line %i.\n", \
   #TEST, __FILE__, __LINE__);

#define ROTATE(ROT,C) \
	{ \
	ROT[X] = Rotation_m[X][X]*C[X] + Rotation_m[X][Y]*C[Y] + \
      Rotation_m[X][Z]*C[Z]; \
	ROT[Y] = Rotation_m[Y][X]*C[X] + Rotation_m[Y][Y]*C[Y] + \
      Rotation_m[Y][Z]*C[Z]; \
	ROT[Z] = Rotation_m[Z][X]*C[X] + Rotation_m[Z][Y]*C[Y] + \
      Rotation_m[Z][Z]*C[Z]; \
	}

/*
 * Type definitions
 */
typedef enum {
	Points,
	Circles,
	NumCirc,
	NumPts
	} ADType_t;	
	
/*
 * Module wide variables
 */
GC            GC_m;                    /* A black FG on white BG */
GC           *GC_Type_m = NULL;        /* Pointer to GC for each atom type  */
int           Num_GC_Type_m = 0;       /* Number of GC types  */
char         *ColorFileName_m = NULL;  /* Name of optional color file  */
Display      *Display_m;
Window        Window_m;
XFontStruct  *FontInfo_m;
FILE         *InputFile_m=NULL;        /* Input file name */
char          InputFileName_m[255]=    /* Input file */
		        "(no file specified)";
Particle_t   *a;                       /* Actual particle information */
double        CenterGeom_m[NDIR];      
long          Step_m;                  /* Current step in simulation */
XRectangle    AtomBox_m;               /* Coordinates of the drawable atom box */
XRectangle    InfoBox_m;               /* Coordinates of the drawable info box */
double        Zoom_m=1.0;              /* Zoom factor modification */
double        ZoomIncrement_m = 0.1;   /* Zoom factor increment for changing zoom */
double        Move_m[2]={0.0,0.0};     /* Displacement of lattice center */
double        MoveIncrement_m = 1e-8;  /* Increment for changing above */
ADType_t      AtomDrawType_m=Points;   /* Style to draw atoms */
double        Rotation_m[NDIR][NDIR]=
			     {1,0,0, 0,1,0, 0,0,1};
double        Orient_m[NDIR][NDIR]=
			     {1,0,0, 0,1,0, 0,0,1};
double        RefOrient_m[NDIR][NDIR]=
				  {1,0,0, 0,1,0, 0,0,1};
double        RotationIncrement_m = 0.087266465; /* radians */
LinkList_t    FileMarkers_m;           /* Linked list of file positions and steps */
Link_t        CurLocation_m;           /* Current node in the above list */
int           SelectAtom_m=-1;         /* Number of selected atom */
int           NeighAtom_m=-1;          /* Number of neighbor atom */
BOOLEAN       LeftClick_m = FALSE;     /* Type of mouse button click */ 
Pixmap        Mark_m;                  /* Pixmap of the X-logo */
double        AtomCenSize_m=0.0;       /* Percentage of atom radius to use for atom center */
double        AtomCenPos_m[2]={0.0,0.0}; /* Percentage of atom radius to displace atom center */
char          TypeList_m[MAX_TYPE_NAMES][255]; /* List of type names read from xyz files */
BOOLEAN       HideAtoms_m=FALSE;       /* Toggle hiding atoms with mouse click */
int           MaxParticles_m=0;        /* Maximum number of particles */
BOOLEAN       *HideList_m=NULL;        /* For each atom, TRUE if hidden, FALSE otherwise */
BOOLEAN       Stereo_m = FALSE;        /* Toggle between stereo vision */
double        StereoAngle_m = STEREO_INC*DEG_TO_RAD; /* Stereo vision rotation angle */
BOOLEAN       Clip_m = FALSE;          /* Toggle use of clipping plane */
double        Scale_m=-1.0;            /* Scale from cm to pixels */
double        Range_m;                 /* Maximum distance from center of geometry */ 
double        AtomRadius_m=ATOM_RADIUS_0; /* Atom radius in cm */
double        AtomIncrement_m = 0.1e-8;   /* Value for changing atom size */
double        AtomDisplayRadius_m=0;      /* Atom radius in pixels */

/* Certain widgets used in dialog boxes must be module-wide */
Widget        fileShell_m;
Widget        openButton_m;
Widget        printButton_m;
Widget        printShell_m;
Widget        refOrientShell_m;
Widget        refOrientButton_m;
Widget        rotationShell_m;
Widget        setRotationButton_m;
Widget        moveShell_m;
Widget        setMoveButton_m;
Widget        zoomShell_m;
Widget        setZoomButton_m; 
Widget        atomShell_m;
Widget        setAtomButton_m;
Widget        atomCenSizeShell_m;
Widget        setAtomCenSizeButton_m;
Widget        atomCenPosShell_m;
Widget        setAtomCenPosButton_m;
Widget        gotoShell_m;
Widget        gotoButton_m;
Widget        filtnghShell_m;
Widget        filtnghButton_m;
Widget        topicShell_m;
Widget        topicButton_m;
Widget        aboutShell_m;
Widget        aboutButton_m;
Widget        atTypeToolButton_m;
Widget        stereoButton_m;
Widget        atNumButton_m;
Widget        hideAtomsButton_m;
Widget        clipAtomsButton_m;

/* Sort variables */
static unsigned *_x;
static double *_d, _xd, _td;
static int _j;

/*
 * Menu creation function headers
 */
void MakeFileMenu(Widget parent, 
						Widget top,
						Widget *fileB,
						Widget *menu,
						Widget *openB,
						Widget *fileS,
						Widget *fileSelD,
					   Widget *fileOKB,
						Widget *fileCancelB,
						Widget *printB,
						Widget *printS,
						Widget *printD,
						Widget *printOKB,
						Widget *printCancelB,
						Widget *quitB);
void MakeOptionsMenu(Widget parent,
						Widget top,
					 	Widget *optionsB, 
						Widget *menu,
						Widget *resetB,
						Widget *setRotationB,
						Widget *rotationS,
						Widget *rotationD,
						Widget *rotationOKB,
						Widget *rotationCancelB,
						Widget *setMoveB,
						Widget *moveS,
						Widget *moveD,
						Widget *moveOKB,
						Widget *moveCancelB,
						Widget *setZoomB,
						Widget *zoomS,
						Widget *zoomD,
						Widget *zoomOKB,
						Widget *zoomCancelB,
						Widget *setAtomB,
						Widget *atomS,
						Widget *atomD,
						Widget *atomOKB,
						Widget *atomCancelB,
						Widget *refOrientB,
						Widget *refOrientS,
						Widget *refOrientD,
						Widget *refOrientOKB,
						Widget *refOrientCancelB,
						Widget *setAtomCenSizeB,
						Widget *atomCenSizeS,
						Widget *atomCenSizeD,
						Widget *atomCenSizeOKB,
						Widget *atomCenSizeCancelB,
						Widget *setAtomCenPosB,
						Widget *atomCenPosS,
						Widget *atomCenPosD,
						Widget *atomCenPosOKB,
						Widget *atomCenPosCancelB,
						Widget *atNumB,
						Widget *stereoB,
						Widget *hideAtomsB,
						Widget *unHideAtomsB,
						Widget *clipAtomsB,
						Widget *gotoB,
						Widget *gotoS,
					   Widget *gotoD,
						Widget *gotoOKB,
						Widget *gotoCancelB);
void MakeFilterMenu(Widget parent,
						  Widget top,
						  Widget *filterB,
						  Widget *menu,
						  Widget *filtnghB,
						  Widget *filtnghS,
						  Widget *filtnghD);
void MakeHelpMenu(Widget parent,
					   Widget top,
						Widget *helpB,	
						Widget *menu,
						Widget *topicB,
						Widget *topicS,
						Widget *topicF,
						Widget *topicL,
						Widget *topicOKB,
						Widget *aboutB,
						Widget *aboutS,
						Widget *aboutD,
						Widget *aboutOKB);
void MakeToolBar(Widget parent,
			 		  Widget *firstToolB,
					  Widget *backToolB,
			        Widget *nextToolB,
			        Widget *lastToolB,
			        Widget *resetToolB,
			        Widget *rtLeftToolB,
			        Widget *rtRightToolB,
			        Widget *rtUpToolB,
			        Widget *rtDownToolB,
			        Widget *mvLeftToolB,
			        Widget *mvRightToolB,
			        Widget *mvUpToolB,
			        Widget *mvDownToolB,
			        Widget *zmInToolB,
			        Widget *zmOutToolB,
			        Widget *atPlusToolB,
			        Widget *atMinusToolB,
					  Widget *stAnglePlusToolB,
					  Widget *stAngleMinusToolB,
					  Widget *atTypeToolB);

BOOLEAN FindStereoAtom(int x, int y, BOOLEAN Left);
void HideAtomsButtonFunction(Widget w, XtPointer client_data, XtPointer call_data);
void UnHideAtomsButtonFunction(Widget w, XtPointer client_data, XtPointer call_data);
void ClipAtomsButtonFunction(Widget w, XtPointer client_data, XtPointer call_data);
void PrintButtonFunction(Widget w, XtPointer client_data, XtPointer call_data);
void OKPrintFunction(Widget w, XtPointer client_data, XtPointer call_data);
void CancelPrintFunction(Widget w, XtPointer client_data, XtPointer call_data);
void PrintAtoms(char *filename);
void PrintStereoAtoms(BOOLEAN Left, double InchToPixel);

void MakeColorGC (Widget *workArea, char **ColorList, char ncol);
void PrintUsage (void);

/*
 * Main routine
 */
main(argc, argv)
int argc;
char **argv;
{
	int iopt;
	XtAppContext app_context;
   Widget topLevel,
			 menuBar,
			 frameWindow;
	Widget fileButton,
			 fileMenu,
			 fileSelDialog,
			 fileOKButton,
			 fileCancelButton,
			 printDialog,
			 printOKButton,
			 printCancelButton,
			 quitButton;
	Widget optionsButton,
			 optionsMenu,
			 resetButton,
			 rotationDialog,
			 rotationOKButton,
		    rotationCancelButton,
			 moveDialog,
			 moveOKButton,
			 moveCancelButton,
			 zoomDialog,
			 zoomOKButton,
			 zoomCancelButton,
			 atomDialog,
			 atomOKButton,
		    atomCancelButton,
			 refOrientDialog,
			 refOrientOKButton,
			 refOrientCancelButton,
			 atomCenSizeDialog,
			 atomCenSizeOKButton,	
			 atomCenSizeCancelButton,
			 atomCenPosDialog,
			 atomCenPosOKButton,	
			 atomCenPosCancelButton,
			 unHideAtomsButton,
			 gotoDialog,
			 gotoOKButton,
		    gotoCancelButton;
	Widget filterButton,
			 filterMenu,
		    filtnghDialog;
	Widget helpButton,
			 helpMenu,
			 topicForm,
			 topicLabel,
			 topicOKButton,
			 aboutDialog,
			 aboutOKButton;
	Widget firstToolButton,
			 backToolButton,
			 nextToolButton,
			 lastToolButton,
			 resetToolButton,
			 rtLeftToolButton,
			 rtRightToolButton,
			 rtUpToolButton,
			 rtDownToolButton,
			 mvLeftToolButton,
			 mvRightToolButton,
			 mvUpToolButton,
			 mvDownToolButton,
			 zmInToolButton,
			 zmOutToolButton,
			 atPlusToolButton,
			 atMinusToolButton,
			 stAnglePlusToolButton,
			 stAngleMinusToolButton;

	/*
	 * Create and initialize root widget
    */
   XtSetLanguageProc(NULL, (XtLanguageProc)NULL, NULL);
   topLevel = XtVaAppInitialize(
        &app_context,       /* Application context */
        "XHello",         /* Application class */
        NULL, 0,            /* command line option list */
        &argc, argv,        /* command line args */
        NULL,               /* for missing app-defaults file */
        NULL);              /* terminate varargs list */


	/*  Test for file option  */
	iopt=1;
	if (argc>1) {
		if (!strncmp("-f",argv[1],2)) {
			if (argv[1][2]!='\0') {
				ColorFileName_m = strdup (argv[1]+2);
				iopt=2;
				}
			else if (argc> 2) {