Logo Search packages:      
Sourcecode: rasmol version File versions  Download package

rasmol.c

/***************************************************************************
 *                            RasMol 2.7.2.1.1                             *
 *                                                                         *
 *                                 RasMol                                  *
 *                 Molecular Graphics Visualisation Tool                   *
 *                            26 January 2004                              *
 *                                                                         *
 *                   Based on RasMol 2.6 by Roger Sayle                    *
 * Biomolecular Structures Group, Glaxo Wellcome Research & Development,   *
 *                      Stevenage, Hertfordshire, UK                       *
 *         Version 2.6, August 1995, Version 2.6.4, December 1998          *
 *                   Copyright (C) Roger Sayle 1992-1999                   *
 *                                                                         *
 *                          and Based on Mods by                           *
 *Author             Version, Date             Copyright                   *
 *Arne Mueller       RasMol 2.6x1   May 98     (C) Arne Mueller 1998       *
 *Gary Grossman and  RasMol 2.5-ucb Nov 95     (C) UC Regents/ModularCHEM  *
 *Marco Molinaro     RasMol 2.6-ucb Nov 96         Consortium 1995, 1996   *
 *                                                                         *
 *Philippe Valadon   RasTop 1.3     Aug 00     (C) Philippe Valadon 2000   *
 *                                                                         *
 *Herbert J.         RasMol 2.7.0   Mar 99     (C) Herbert J. Bernstein    * 
 *Bernstein          RasMol 2.7.1   Jun 99         1998-2001               *
 *                   RasMol 2.7.1.1 Jan 01                                 *
 *                   RasMol 2.7.2   Aug 00                                 *
 *                   RasMol 2.7.2.1 Apr 01                                 *
 *                   RasMol 2.7.2.1.1 Jan 04                               *
 *                                                                         *
 *                    and Incorporating Translations by                    *
 *  Author                               Item                      Language*
 *  Isabel Serván Martínez,                                                *
 *  José Miguel Fernández Fernández      2.6   Manual              Spanish *
 *  José Miguel Fernández Fernández      2.7.1 Manual              Spanish *
 *  Fernando Gabriel Ranea               2.7.1 menus and messages  Spanish *
 *  Jean-Pierre Demailly                 2.7.1 menus and messages  French  *
 *  Giuseppe Martini, Giovanni Paolella, 2.7.1 menus and messages          *
 *  A. Davassi, M. Masullo, C. Liotto    2.7.1 help file           Italian *
 *                                                                         *
 *                             This Release by                             *
 * Herbert J. Bernstein, Bernstein + Sons, P.O. Box 177, Bellport, NY, USA *
 *                       yaya@bernstein-plus-sons.com                      *
 *               Copyright(C) Herbert J. Bernstein 1998-2001               *
 *                                                                         *
 * Please read the file NOTICE for important notices which apply to this   *
 * package. If you are not going to make changes to RasMol, you are not    *
 * only permitted to freely make copies and distribute them, you are       *
 * encouraged to do so, provided you do the following:                     *
 *   * 1. Either include the complete documentation, especially the file   *
 *     NOTICE, with what you distribute or provide a clear indication      *
 *     where people can get a copy of the documentation; and               *
 *   * 2. Please give credit where credit is due citing the version and    *
 *     original authors properly; and                                      *
 *   * 3. Please do not give anyone the impression that the original       *
 *     authors are providing a warranty of any kind.                       *
 *                                                                         *
 * If you would like to use major pieces of RasMol in some other program,  *
 * make modifications to RasMol, or in some other way make what a lawyer   *
 * would call a "derived work", you are not only permitted to do so, you   *
 * are encouraged to do so. In addition to the things we discussed above,  *
 * please do the following:                                                *
 *   * 4. Please explain in your documentation how what you did differs    *
 *     from this version of RasMol; and                                    *
 *   * 5. Please make your modified source code available.                 *
 *                                                                         *
 * This version of RasMol is not in the public domain, but it is given     *
 * freely to the community in the hopes of advancing science. If you make  *
 * changes, please make them in a responsible manner, and please offer us  *
 * the opportunity to include those changes in future versions of RasMol.  *
 ***************************************************************************/

/* rasmol.c
 $Log: rasmol.c,v $
 Revision 1.1  2004/05/07 19:46:16  yaya
 Initial revision

 Revision 1.3  2004/02/15 00:24:00  yaya
 *** empty log message ***

 Revision 1.2  2003/12/13 19:26:11  yaya
 *** empty log message ***

 Revision 1.1  2003/12/12 21:10:38  yaya
 Initial revision

 Revision 1.2  2001/02/07 20:30:31  yaya
 *** empty log message ***

 Revision 1.1  2001/01/31 02:13:45  yaya
 Initial revision

 Revision 1.7  2000/08/26 18:12:39  yaya
 Updates to header comments in all files

 Revision 1.6  2000/08/26 03:14:06  yaya
 Mods for mac compilations

 Revision 1.5  2000/08/13 20:56:24  yaya
 Conversion from toolbar to menus

 Revision 1.4  2000/08/12 21:10:30  yaya
 Minimal X windows mods

 Revision 1.3  2000/08/09 01:18:11  yaya
 Rough cut with ucb

 Revision 1.2  2000/08/03 18:32:42  yaya
 Parametrization for alt conformer bond radius

 */

#ifndef sun386
#include <stdlib.h>
#endif
#include <string.h>
#include <stdio.h>
#include <ctype.h>
#include <math.h>

#include <signal.h>


#define RASMOL
#include "rasmol.h"
#include "graphics.h"
#include "molecule.h"
#include "infile.h"
#include "abstree.h"
#include "transfor.h"
#include "cmndline.h"
#include "command.h"
#include "render.h"
#include "repres.h"
#include "pixutils.h"
#include "outfile.h"
#include "multiple.h" /* [GSG 11/9/95] */
#include "vector.h"
#include "wbrotate.h"
#include "langsel.h"



#ifdef esv
#include <sysv/unistd.h>
#else
#include <unistd.h>
#endif

#ifdef PROFILE
#include <sys/types.h>
#ifndef TIME
#include <sys/time.h>
#else
#include <time.h>
#endif /* TIME    */
#endif /* PROFILE */

#ifdef TERMIOS
#include <sys/types.h>
#include <sys/time.h>
#include <termios.h>

#if defined(_SEQUENT_) || defined(_AIX)
#include <sys/select.h>
#endif

#ifdef __sgi
/* Avoid 'bzero' Compiler Warnings! */
#include <bstring.h>
#endif
#endif /* TERMIOS */


#ifdef VMS
#include <tt2def.h>
#include <iodef.h>
#include <starlet.h>
#include <string.h>
#include <time.h>
#endif

#ifdef SOCKETS
#include <sys/socket.h>
#include <netinet/in.h>
#include <netdb.h>
#endif

#define IsIdentChar(x)  ((isalnum(x))||((x)=='_')||((x)=='$'))
#define TwoPi           2.0*PI

/* Either stdout or stderr */
#define OutFp stdout


#ifdef VMS
static struct {
        unsigned short size; 
        unsigned short type;
        char *string;
        } StdInDesc = { 10, 0, "SYS$INPUT:" };

/* Character Terminator Mask! */
static int StdInMask[9] = { 0, 0, 0, 0, 0, 0, 0, 0, 0 };

static short StdInBlck[4];
static int StdInMode[3];
static int StdInOrig[3];
static short StdInChan;
static int StdInStatus;
static char StdInChar;
static int StdInFlag;
#endif

#ifdef TERMIOS
static struct termios OrigTerm;
static struct termios IntrTerm;

static struct timeval TimeOut;
static fd_set OrigWaitSet;
static fd_set WaitSet;
static int WaitWidth;
static int FileNo;

#ifdef SOCKETS
/* Supported Protocols */
#define ProtoRasMol   0x01

#define AMNone         0x00
#define AMPickAtom     0x01
#define AMPickNumber   0x02
#define AMSelectCount  0x04
#define AMMolName      0x08
#define AMPickCoord    0x10

typedef struct {
    int bitmask;
    char *name;
    } AdviseType;

static AdviseType AdviseMap[ItemCount] = {
    { AMPickAtom,    "Pick"    },  /* AdvPickAtom    */
    { AMPickNumber,  "PickNo"  },  /* AdvPickNumber  */
    { AMSelectCount, "Count"   },  /* AdvSelectCount */
    { AMMolName,     "Name"    },  /* AdvName        */
    { AMNone,        "Ident"   },  /* AdvIdent       */
    { AMNone,        "Class"   },  /* AdvClass       */
    { AMNone,        "Image"   },  /* AdvImage       */
    { AMPickCoord,   "PickXYZ" }   /* AdvPickCoord   */
        };

static char AdviseBuffer[256];
static size_t AdviseLen;


typedef struct {
        int protocol;
        int socket;
        int advise;
    } IPCConv;

#define MaxIPCConvNum     8
static IPCConv IPCConvData[MaxIPCConvNum];

static int ServerPort;
static int UseSockets;
static int SocketNo;
#endif  /* SOCKETS */
#endif  /* TERMIOS */


static int InitialWide;
static int InitialHigh;

static char *FileNamePtr;
static char *ScriptNamePtr;
static int FileFormat;
static int ProfCount;
static int LexState;



/*=======================*/
/*  Function Prototypes  */
/*=======================*/

static int HandleEvents( int );
extern int ProcessCommand( void );


void WriteChar( int ch )
{   putc(ch,OutFp);
}


void WriteString( char *ptr )
{   fputs(ptr,OutFp);
}


static void ResetTerminal( void )
{
#ifdef SOCKETS
    register int i;
#endif

#ifdef TERMIOS
    if( isatty(FileNo) )
        tcsetattr(FileNo, TCSANOW, &OrigTerm);
#endif

#ifdef SOCKETS
    if( UseSockets )
    {   close(SocketNo);

        for( i=0; i<MaxIPCConvNum; i++ )
            if( IPCConvData[i].protocol )
            {   close(IPCConvData[i].socket);
                IPCConvData[i].protocol = 0;
            }
    }
#endif

#ifdef VMS
    StdInFlag = False;
    if( StdInStatus & 0x01 )
        sys$cancel(StdInChan);

    sys$qiow( 0, StdInChan, IO$_SETMODE, 0, 0, 0,
              StdInOrig, 12, 0, 0, 0, 0 );
#endif
}


void RasMolExit( void )
{
    WriteChar('\n');
    if( CommandActive )
        WriteChar('\n');

    if( Interactive )
        CloseDisplay();
    ResetTerminal();
    exit(0);
}


void RasMolFatalExit( char *msg )
{
    WriteChar('\n');
    WriteString(msg);
    WriteChar('\n');
    WriteChar(0x07);

    if( Interactive )
        CloseDisplay();
    ResetTerminal();
    exit(1);
}


#ifdef VMS
static int StdInASTEvent( void )
{
    register int ch;
    register int i;

    if( !StdInFlag )
        return( False );

    if( StdInBlck[0] & 0x01 )
    {   if( StdInBlck[1] )
        {   if( StdInChar == 0x03 )
                RasMolFatalExit("*** Quit ***");

            if( LexState == 0 )
            {   if( StdInChar == 0x1b )
                {   LexState = 1;  ch = 0;
                } else ch = StdInChar;

            } else if( LexState == 1 )
            {   if( StdInChar=='[' )
                {   LexState = 2;  ch = 0;
                } else if( StdInChar=='O' )
                {   LexState = 3;  ch = 0;
                } else if( StdInChar != 0x1b )
                {   LexState = 0;  ch = StdInChar;
                } else ch = 0;

            } else /* LexState == 2 or 3 */
            {   LexState = 0;
                switch( StdInChar )
                {   case('A'): ch = 0x10;  break;
                    case('B'): ch = 0x0e;  break;
                    case('C'): ch = 0x06;  break;
                    case('D'): ch = 0x02;  break;
                    default:   if( LexState==2 )
                               {      ProcessCharacter('[');
                               } else ProcessCharacter('O');

                               if( StdInChar == 0x1b )
                               {   LexState = 1;  ch = 0;
                               } else ch = StdInChar;
                }
            }
        } else ch = '\n';

        if( ch && ProcessCharacter(ch) )
        {   if( ProcessCommand() )
                RasMolExit();

            if( !CommandActive )
                ResetCommandLine(0);
        }
    }

    /* Queue an Asynchronous I/O Request */
    StdInStatus = sys$qio( 0, StdInChan, IO$_READVBLK|IO$M_NOECHO, 
                           StdInBlck, StdInASTEvent, 0, &StdInChar, 
                           1, 0, StdInMask, 0, 0);
    return( True );
}
#endif  /* VMS */


#ifdef SOCKETS
static int OpenSocket( void )
{
    struct sockaddr_in addr;
    auto int length;
    register int i;

    UseSockets = False;
    SocketNo = socket(AF_INET, SOCK_STREAM, 0);
    if( SocketNo < 0 ) return( False );

    addr.sin_family = AF_INET;
    addr.sin_addr.s_addr = htonl(INADDR_ANY);
    addr.sin_port = htons((short)ServerPort);

    if( bind(SocketNo, (struct sockaddr*)&addr, sizeof(addr)) )
    {   close(SocketNo);
        return( False );
    }

    if( !ServerPort )
    {   length = sizeof(addr);
        if( !getsockname(SocketNo, (struct sockaddr*)&addr, &length) )
        {   ServerPort = ntohs(addr.sin_port);
            fprintf(stderr,"RasMol Server TCP/IP Port: %d\n",ServerPort);
        }
    }

    UseSockets = True;
    for( i=0; i<MaxIPCConvNum; i++ )
        IPCConvData[i].protocol = 0;

    listen( SocketNo, 5 );
    return( True );
}


static int OpenIPCConnection( int xsocket )
{
    register int i;

    if( xsocket < 0 )
        return False;

    for( i=0; i<MaxIPCConvNum; i++ )
        if( !IPCConvData[i].protocol )
        {   FD_SET((long)xsocket,(fd_set *)&OrigWaitSet);
            if( xsocket >= WaitWidth )
                WaitWidth = xsocket+1;

            IPCConvData[i].protocol = ProtoRasMol;
            IPCConvData[i].socket = xsocket;
            IPCConvData[i].advise = AMNone;
            return( True );
        }

    close( xsocket );
    return( False );
}


static void CloseIPCConnection( int conv )
{
    FD_CLR(IPCConvData[conv].socket,&OrigWaitSet);
    close( IPCConvData[conv].socket );
    IPCConvData[conv].protocol = 0;
}


static int CaseInsensitiveCompare( char *ptr1, char *ptr2 )
{
    register unsigned char *rptr1;
    register unsigned char *rptr2;
    register unsigned char c1;
    register unsigned char c2;

    rptr1 = (unsigned char*)ptr1;
    rptr2 = (unsigned char*)ptr2;

    do {
        c1 = ToUpper(*rptr1++);
        c2 = ToUpper(*rptr2++);
    } while( c1 && (c1==c2) );
    return c1 - c2;
}


static int IsIPCAdviseRequest( char *ptr, int conv )
{
    auto char item[34];
    register char *dst;
    register char *src;
    register int i,ch;
    register int flag;

    if( !strncmp(ptr,"Advise:",7) )
    {   src = ptr+7;
        flag = True;
    } else if( !strncmp(ptr,"Unadvise:",9) )
    {   src = ptr+9;
        flag = False;
    } else return False;

    while( *src )
    {   ch = *src++;
        if( isspace(ch) )
            continue;

        if( isalpha(ch) )
        {   dst = item;
            *dst++ = ch;
            while( IsIdentChar(*src) )
            {   if( dst < item+32 )
                {   *dst++ = *src++;
                } else src++;
            }
            *dst = '\0';

            for( i=0; i<ItemCount; i++ )
                if( !CaseInsensitiveCompare(item,AdviseMap[i].name) )
                {   if( flag )
                    {      IPCConvData[conv].advise |=  AdviseMap[i].bitmask;
                    } else IPCConvData[conv].advise &= ~AdviseMap[i].bitmask;
                    break;
                }

                /* Warning: Unknown Advise Item! */
        } else if( ch != ',' )
            break;
    }
    return True;
}


static void HandleSocketData( int conv )
{
    register char *src,*dst;
    register int result;
    register int ch,len;
    char buffer[4097];

    len = recv( IPCConvData[conv].socket, buffer, 4096, 0 );
    if( len > 0 )
    {   buffer[len] = '\0';
        src = dst = buffer;
        while( (ch = *src++) )
            if( (ch>=' ') && (ch<='~') )
                *dst++ = ch;
        *dst = '\0';

        if( !IsIPCAdviseRequest(buffer,conv) )
        {   result = ExecuteIPCCommand(buffer);
            if( result == IPC_Exit )
            {   CloseIPCConnection( conv );
            } else if( result == IPC_Quit )
                RasMolExit();
        }
    } else CloseIPCConnection( conv );
}
#endif /* SOCKETS */


static void InitTerminal( int sockets )
{
#ifdef TERMIOS
    register int i;
#endif

#ifdef SIGTTIN
    signal(SIGTTIN,SIG_IGN);
#endif
#ifdef SIGTTOU
    signal(SIGTTOU,SIG_IGN);
#endif

#ifdef TERMIOS
    FileNo = fileno(stdin);
    FD_ZERO(&OrigWaitSet);
    FD_SET(FileNo,&OrigWaitSet);
    WaitWidth = FileNo+1;

#ifdef SOCKETS
    OpenSocket();
    if( UseSockets )
    {   FD_SET(SocketNo,&OrigWaitSet);
        if( SocketNo >= WaitWidth )
            WaitWidth = SocketNo+1;
    }
#endif

    for( i=0; i<32; i++ )
        if( sockets & (1<<i) )
        {   if( i >= WaitWidth )
                WaitWidth = i+1;
            FD_SET(i,&OrigWaitSet);
        }


    if( isatty(FileNo) )
    {   tcgetattr(FileNo, &OrigTerm);

        IntrTerm = OrigTerm;
        IntrTerm.c_iflag |= IGNBRK|IGNPAR;
        IntrTerm.c_iflag &= ~(BRKINT|PARMRK|INPCK|IXON|IXOFF);
        IntrTerm.c_lflag &= ~(ICANON|ISIG|ECHO|ECHOE|ECHOK|ECHONL|NOFLSH);
        /* IntrTerm.c_lflag |= ISIG; */

        IntrTerm.c_cc[VMIN] = 1;
        IntrTerm.c_cc[VTIME] = 0;

#ifdef VSUSP /* Disable ^Z */
        IntrTerm.c_cc[VSUSP] = 0;
#endif

        tcsetattr(FileNo,TCSANOW,&IntrTerm);
    }
#endif /* TERMIOS */

#ifdef VMS
    /* Associate "SYS$INPUT" with channel StdInChan! */
    StdInStatus = sys$assign(&StdInDesc, &StdInChan, 0, 0, 0);
    if( StdInStatus & 0x01 )
    {   StdInFlag = True;

        /* Determine Original Terminal Mode */
        sys$qiow( 0, StdInChan, IO$_SENSEMODE, 0, 0, 0,
                  StdInOrig, 12, 0, 0, 0, 0 );

        StdInMode[0] = StdInOrig[0];
        StdInMode[1] = StdInOrig[1];
        StdInMode[2] = StdInOrig[2];

        /* Select "RAW" Terminal Mode */
        StdInMode[2] |= TT2$M_PASTHRU;

        /* Set Current Terminal Mode */
        sys$qiow( 0, StdInChan, IO$_SETMODE, 0, 0, 0,
                  StdInMode, 12, 0, 0, 0, 0 );

        if( sockets )
        {   /* Queue an Asynchronous I/O Request */
            StdInStatus = sys$qio( 0, StdInChan, IO$_READVBLK|IO$M_NOECHO, 
                                   StdInBlck, StdInASTEvent, 0, &StdInChar, 
                                   1, 0, StdInMask, 0, 0);
        } else StdInStatus = False;
    } else StdInFlag = False;

#else /* !VMS */
    setbuf(stdin,(char*)NULL);
#endif
}


static int FetchCharacter( void )
{
#ifdef TERMIOS
    register int status;
#ifdef SOCKETS
    register int i;
#endif

#ifdef SOCKETS
    if( Interactive || UseSockets )
#else
    if( Interactive )
#endif
        do {
            if( !CommandActive )
                ResetCommandLine(0);

            if( Interactive )
            {   HandleEvents(False);

                /* avoid slow response time */
                if( !CommandActive )
                    ResetCommandLine(0);
            }

            TimeOut.tv_sec = 1;
            TimeOut.tv_usec = 0;
            WaitSet = OrigWaitSet;
#ifdef HPUX_LEGACY
            status = select( WaitWidth, (int*)&WaitSet, (int*)NULL, 
                                        (int*)NULL, &TimeOut );
#else
            status = select( WaitWidth, &WaitSet, (fd_set*)NULL, 
                                        (fd_set*)NULL, &TimeOut );
#endif

#ifdef SOCKETS
            if( UseSockets )
            {   if( FD_ISSET(SocketNo,&WaitSet) )
                {   OpenIPCConnection( accept(SocketNo,0,0) );
                } else for( i=0; i<MaxIPCConvNum; i++ )
                    if( IPCConvData[i].protocol )
                        if( FD_ISSET(IPCConvData[i].socket,&WaitSet) )
                            HandleSocketData( i );
            }
#endif
        } while( (status<1) || !FD_ISSET(FileNo,&WaitSet) );
#endif /* TERMIOS */

    if( !CommandActive )
        ResetCommandLine(0);

#ifdef VMS
    sys$qiow( 0, StdInChan, IO$_READVBLK|IO$M_NOECHO, StdInBlck,
              0, 0, &StdInChar, 1, 0, StdInMask, 0, 0);
    return( StdInChar );
#else
    return( getc(stdin) );
#endif
}


static int ReadCharacter( void )
{
    register int tmp;
    register int ch;

    if( LexState )
    {   ch = LexState;
        LexState = 0;
        return( ch );
    }

    ch = FetchCharacter();
    if( ch!=0x1b ) return( ch );

    ch = FetchCharacter();
    if( (ch!='[') && (ch!='O') ) 
        return( ch );

    switch( tmp=FetchCharacter() )
    {   case('A'): return( 0x10 );
        case('B'): return( 0x0e );
        case('C'): return( 0x06 );
        case('D'): return( 0x02 );
    }
    LexState = tmp;
    return(ch);
}


void RasMolSignalExit( int arg )
{
    UnusedArgument(arg);

    RasMolFatalExit("*** Quit ***");
}


static void LoadInitFile( void )
{
    register char *src,*dst;
    register FILE *initrc;
    register char *fname;
    char fnamebuf[128];

#ifdef VMS
    fname = "RASMOL.INI";
#else
    fname = ".rasmolrc";
#endif

    initrc = fopen(fname,"rb");
    if( !initrc && (src=(char*)getenv("HOME")) )
    {   dst = fnamebuf; 
        while( *src )
            *dst++ = *src++;
#ifndef VMS
        *dst++ = '/';
#endif

        src = fname; fname = fnamebuf;
        while( (*dst++ = *src++) );
        initrc = fopen(fname,"rb");
    }

    if( !initrc && (src=(char*)getenv("RASMOLPATH")) )
    {   dst = fnamebuf; 
        while( *src )
            *dst++ = *src++;
#ifndef VMS
        *dst++ = '/';
#endif

        src = "rasmolrc"; fname = fnamebuf;
        while( (*dst++ = *src++) );
        initrc = fopen(fname,"rb");
    }

    if( initrc )
        LoadScriptFile(initrc,fname);
}


static void HandleMenu( int hand )
{
    register int menu;
    register int item;
    register int mask;

    menu = hand>>8;
    item = hand&0xff;
    switch( menu )
    {   case(0):  /* File Menu */
                  switch( item )
                  {   case(1):  /* Open */
                                if( NumMolecules < MAX_MOLECULES )
                                    ResetCommandLine(2);
                                break;

                      case(2):  /* Save As */
                                if( Database )
                                    ResetCommandLine(4);
                                break;

                      case(3):  /* Close */
                                ZapDatabase();
                                break;

                      case(5):  /* Exit */
                                RasMolExit();
                                break;

                      case(7):  /* Molecule 1 */
                      case(8):  /* Molecule 2 */
                      case(9):  /* Molecule 3 */
                      case(10): /* Molecule 4 */
                      case(11): /* Molecule 5 */
                                SelectMolecule(item-7);
                                break;
                  } 
                  break;

        case(1):  /* Display Menu */
                  switch( item )
                  {   case(1):  /* Wireframe */
                                DisableSpacefill();
                                EnableWireframe(WireFlag,0,0);
                                SetRibbonStatus(False,0,0);
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(2):  /* Backbone */
                                DisableSpacefill();
                                DisableWireframe();
                                SetRibbonStatus(False,0,0);
                                EnableBackbone(CylinderFlag,80,64);
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(3):  /* Sticks */
                                DisableSpacefill();
                                if( MainAtomCount<256 )
                                { EnableWireframe(CylinderFlag,40,32);
                                } else {
                                  EnableWireframe(CylinderFlag,80,64);
                                }
                                SetRibbonStatus(False,0,0);
                                ReDrawFlag |= RFRefresh;
                                DisableBackbone();
                                break;

                      case(4):  /* Spheres */
                                SetVanWaalRadius(SphereFlag);
                                DisableWireframe();
                                SetRibbonStatus(False,0,0);
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(5):  /* Ball & Stick */
                                SetRadiusValue(120, SphereFlag);
                                EnableWireframe(CylinderFlag,40,32);
                                SetRibbonStatus(False,0,0);
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(6):  /* Ribbons */
                                DisableSpacefill();
                                DisableWireframe();
                                SetRibbonStatus(True,RibbonFlag,0);
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(7):  /* Strands */
                                DisableSpacefill();
                                DisableWireframe();
                                SetRibbonStatus(True,StrandFlag,0);
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(8):  /* Cartoons */
                                DisableSpacefill();
                                DisableWireframe();
                                SetRibbonCartoons();
                                DisableBackbone();
                                ReDrawFlag |= RFRefresh;
                  }
                  break;

        case(2):  /* Colours Menu */
                  switch( item )
                  {   case(1):  /* Monochrome */
                                MonoColourAttrib(255,255,255);
                                ReDrawFlag |= RFColour;  break;
                      case(2):  /* CPK */
                                CPKColourAttrib();
                                ReDrawFlag |= RFColour;  break;
                      case(3):  /* Shapely */
                                ShapelyColourAttrib();
                                ReDrawFlag |= RFColour;  break;
                      case(4):  /* Group */
                                ScaleColourAttrib( GroupAttr );
                                ReDrawFlag |= RFColour;  break;
                      case(5):  /* Chain */
                                ScaleColourAttrib( ChainAttr );
                                ReDrawFlag |= RFColour;  break;
                      case(6):  /* Temperature */
                                ScaleColourAttrib( TempAttr );
                                ReDrawFlag |= RFColour;  break;
                      case(7):  /* Structure */
                                StructColourAttrib();
                                ReDrawFlag |= RFColour;  break;
                      case(8):  /* User */
                                UserMaskAttrib(MaskColourFlag);
                                ReDrawFlag |= RFColour;  break;
                      case(9):  /* Model */
                                ScaleColourAttrib( ModelAttr );
                                ReDrawFlag |= RFColour;  break;
                      case(10): /* Alt */
                                ScaleColourAttrib( AltAttr );
                                ReDrawFlag |= RFColour;  break;
                  }
                  break;

        case(3):  /* Option Menu */
                  switch( item )
                  {   case(1):  /* Slabbing */
                                ReDrawFlag |= RFRefresh;
                                UseSlabPlane = !UseSlabPlane;
                                if( UseSlabPlane )
                                    UseShadow = False;
                                break;

                      case(2):  /* Hydrogens */
                                mask = NormAtomFlag;
                                if( HetaGroups )
                                    mask |= HeteroFlag;
                                Hydrogens = !Hydrogens;
                                ReDrawFlag |= RFRefresh;
                                      
                                if( Hydrogens )
                                {   SelectZone(mask|HydrogenFlag);
                                } else RestrictZone(mask);
                                break;

                      case(3):  /* Hetero Atoms */
                                mask = NormAtomFlag;
                                if( Hydrogens )
                                    mask |= HydrogenFlag;
                                HetaGroups = !HetaGroups;
                                ReDrawFlag |= RFRefresh;
                                
                                if( HetaGroups )
                                {   SelectZone(mask|HeteroFlag);
                                } else RestrictZone(mask);
                                break;

                      case(4):  /* Specular */
                                FakeSpecular = !FakeSpecular;
                                ReDrawFlag |= RFColour;
                                break;

                      case(5):  /* Shadows */
                                ReDrawFlag |= RFRefresh;
                                UseShadow = !UseShadow;
                                if( UseShadow )
                                {   ReviseInvMatrix();
                                    VoxelsClean = False;
                                    UseSlabPlane = False;
                                    ReAllocBuffers();
                                }
                                break;

                      case(6):  /* Stereo */
                                if( UseStereo )
                                {   StereoAngle = -StereoAngle;
                                    if ( StereoAngle > 0.0 ) {
                                      SetStereoMode(False);
                                    } else {
                                       SetStereoMode(True);
                                    }
                                } else SetStereoMode(True);
                                ReDrawFlag |= RFRefresh;
                                break;

                      case(7):  /* Labels */
                                LabelOptFlag = !LabelOptFlag;
                                DefaultLabels(LabelOptFlag);
                                ReDrawFlag |= RFRefresh;
                                break;
                  }
                  break;

        case(4):  /* Settings Menu */
                   switch( item )
                  {   case(1):  /* Pick Off */
                                SetPickMode(PickNone); break;
                      case(2):  /* Pick Ident */
                                SetPickMode(PickIdent); break;
                      case(3):  /* Pick Distance */
                                SetPickMode(PickDist); break;
                      case(4):  /* Pick Monitor */
                                SetPickMode(PickMonit); break;
                      case(5):  /* Pick Angle */
                                SetPickMode(PickAngle); break;
                      case(6):  /* Pick Torsion */
                                SetPickMode(PickTorsn); break;
                      case(7):  /* Pick Label */
                                SetPickMode(PickLabel); break;
                      case(8):  /* Pick Centre */
                                SetPickMode(PickOrign); break;
                      case(9):  /* Pick Coord */
                                SetPickMode(PickCoord); break;
                      case(10): /* Pick Bond */
                                SetPickMode(PickBond); break;
                      case(11): /* Rotate Bond */
                                if ( BondSelected ) {
                                  RotMode = RotBond; break;
                                }
                      case(12): /* Rotate Mol */
                                RotMode = RotMol; UpdateScrollBars(); break;
                      case(13): /* Rotate All */
                                RotMode = RotAll; UpdateScrollBars(); break;
                  }
                  break;

        case(5):  /* Export Menu */
                  ResetCommandLine(3);
                  StateOption = item;
                  break;

        case(6):  /* Help Menu */
                  break;
    }
}


void RefreshScreen( void )
{
    if( !UseSlabPlane )
    {   ReDrawFlag &= ~RFTransZ|RFSlab;
    } else ReDrawFlag &= ~RFTransZ;

    if( ReDrawFlag )
    {   if( ReDrawFlag & RFReSize )
            ReSizeScreen();

        if( ReDrawFlag & RFColour )
        {   if( Interactive ) 
                ClearImage();
            DefineColourMap();
        }

        if( Database )
        {   if( Interactive )
                BeginWait();
            if( ReDrawFlag & RFApply ) 
                ApplyTransform();
            DrawFrame();
            if( Interactive )
            {   TransferImage();
                EndWait();
            }
        } else if( Interactive )
        {   ClearBuffers();
            TransferImage();
        }
        ReDrawFlag = 0;
    }
}


#ifdef SOCKETS
static void PrepareIPCAdviseItem( int item )
{
    register char *src, *dst;
    register int i,flag;

    dst = AdviseBuffer;
    src = AdviseMap[item].name;
    while( *src ) *dst++ = *src++;
    *dst++ = ':';  *dst++ = ' ';

    switch( item )
    {   case(AdvPickAtom):
                  if( QAtom )
                  {   src = Residue[QGroup->refno];
                      flag = False;
                      for( i=0; i<3; i++ )
                          if( (src[i]!=' ') && !isalpha(src[i]) )
                              flag = True;

                      if( flag ) *dst++ = '[';
                      for( i=0; i<3; i++ )
                          if( src[i]!=' ' )
                              *dst++ = src[i];
                      if( flag ) *dst++ = ']';
                      sprintf(dst,"%d",QGroup->serno);
                      for( dst=AdviseBuffer; *dst; dst++ );
                      if( QChain->ident!=' ' )
                      {   if( isdigit(QChain->ident) ) *dst++ = ':';
                          *dst++ = QChain->ident;
                      }
                      *dst++ = '.';

                      src = ElemDesc[QAtom->refno];
                      for( i=0; i<4; i++ )
                          if( src[i]!=' ' ) 
                              *dst++ = src[i];
                  }
                  *dst++ = '\n';
                  *dst = '\0';
                  break;

        case(AdvPickNumber):
                  if( !QAtom )
                  {   *dst++ = '\n'; *dst = '\0';
                  } else sprintf(dst,"%ld\n",(long)QAtom->serno);
                  break;

        case(AdvSelectCount):
                  sprintf(dst,"%ld\n",(long)SelectCount);
                  break;
                 
        case(AdvName):
                  src = Info.moleculename;
                  while( *src ) *dst++ = *src++;
                  *dst++ = '\n'; *dst = '\0';
                  break;

        case(AdvPickCoord):
                  if( !QAtom )
                  {   *dst++ = '\n'; *dst = '\0';
                  } else sprintf( dst, "%ld\t%ld\t%ld\n",
                             (long)(QAtom->xorg+QAtom->fxorg),
#ifdef INVERT
                             -(long)(QAtom->yorg+QAtom->fyorg),
#else
                             (long)(QAtom->yorg+QAtom->fyorg),
#endif 
                             -(long)(QAtom->zorg+QAtom->fzorg));
                  break;

        default:  *dst++ = '\n';
                  *dst = '\0';
                  break;
    }
    AdviseLen = strlen(AdviseBuffer)+1;
}
#endif


void AdviseUpdate( int item )
{
#ifdef SOCKETS
    register int mask;
    register int i;

    if( UseSockets )
    {   mask = AdviseMap[item].bitmask;
        if( !mask ) return;

    AdviseLen = 0;
    for( i=0; i<MaxIPCConvNum; i++ )
        if( IPCConvData[i].protocol && (IPCConvData[i].advise&mask) )
        {   if( !AdviseLen ) PrepareIPCAdviseItem(item);
            send(IPCConvData[i].socket,AdviseBuffer,(int)AdviseLen,0);
        }
    }
#endif
}


int ProcessCommand( void )
{
    switch(CurState)
    {   case(1):  /* RasMol Prompt */
                  return( ExecuteCommand() );

        case(2):  /* PDB Filename */
                  if( *CurLine && FetchFile(FormatPDB,False,CurLine) )
                      DefaultRepresentation();
                  ResetCommandLine(1);
                  break;

        case(3):  /* Export Image Filename */
                  if( *CurLine ) switch( StateOption )
                  {   case(1):   WriteGIFFile(CurLine);            break;
                      case(2):   WriteEPSFFile(CurLine,True,True); break;
                      case(3):   WritePPMFile(CurLine,True);       break;
                      case(4):   WriteIRISFile(CurLine);           break;
                      case(5):   WriteRastFile(CurLine,True);      break;
                      case(6):   WriteBMPFile(CurLine);            break;
                      case(7):   WritePICTFile(CurLine);           break;
                  }
                  ResetCommandLine(1);
                  break;

        case(4):  /* Save Molecule Filename */
                  if( *CurLine )
                      SavePDBMolecule(CurLine);
                  ResetCommandLine(1);
                  break;
    }
    return False;
}


static int HandleEvents( int wait )
{
    register int result;

    result = FetchEvent( wait );
    while( ReDrawFlag || result )
    {   if( !result )
        {   if( ReDrawFlag )
                RefreshScreen();
        } else if( !IsPaused )
            HandleMenu( result );
        result = FetchEvent( False );
    }
    return( True );
}


#ifdef PROFILE
static void ProfileExecution( void )
{
#ifdef TIME
    register long start,stop;
#else
    static struct timeval start;
    static struct timeval stop;
    register double secs;
#endif
    register Real delta;
    register int i;

    delta = TwoPi/ProfCount;

    printf("Profiling Execution!\n");

#ifdef TIME
    start = time((time_t *)NULL);
#else
    gettimeofday(&start,(struct timezone *)NULL);
#endif

    for( i=0; i<ProfCount; i++ )
    {   DrawFrame();
        if( Interactive )
            TransferImage();
        ReDrawFlag |= RFRotateY;
        DialValue[1] += delta;
        /* UpdateScrollBars(); */
        ApplyTransform();
    }

#ifdef TIME
    stop = time((time_t *)NULL);
    fprintf(stderr,"Execution of %d frames\n",ProfCount);
    fprintf(stderr,"Duration = %ld seconds\n",stop-start);
#else
    gettimeofday(&stop,(struct timezone *)NULL);
    secs = (stop.tv_sec - start.tv_sec) + (double)
           (stop.tv_usec - start.tv_usec)/1000000.0;
    fprintf(stderr,"Execution of %d frames\n",ProfCount);
    fprintf(stderr,"Duration = %g seconds\n",secs);
#endif
}
#endif


static void InitDefaultValues( void )
{
    Interactive = True;

    FileNamePtr = NULL;
    ScriptNamePtr = NULL;
    InitialWide = DefaultWide;
    InitialHigh = DefaultHigh;
    ProfCount = 0;

    CalcBondsFlag = True;
    LabelOptFlag = False;
    FileFormat = FormatPDB;
    AllowWrite = False;

#ifdef SOCKETS
    ServerPort = 21069;
#endif
}


static void DisplayUsage( void )
{
    fputs("usage: rasmol [-nodisplay] [-script scriptfile] ",OutFp);
    fputs("[[-format] file]\n    formats: -cif -pdb -nmrpdb ",OutFp);
    fputs("-mopac -mdl -mol2 -xyz -alchemy -charmm\n\n",OutFp);
    exit(1);
}


#define FORMATOPTMAX   15
static struct {
        char *ident;
        int format;
    } FormatOpt[FORMATOPTMAX] = { 
            { "alchemy",    FormatAlchemy  },
            { "biosym",     FormatBiosym   },
            { "cif",        FormatCIF      },
            { "charmm",     FormatCharmm   },
            { "fdat",       FormatFDAT     },
            { "gaussian",   FormatGaussian },
            { "macromodel", FormatMacroMod },
            { "mdl",        FormatMDL      },
            { "mmdb",       FormatMMDB     },
            { "mol2",       FormatMol2     },
            { "mopac",      FormatMOPAC    },
            { "nmrpdb",     FormatNMRPDB   },
            { "pdb",        FormatPDB      },
            { "shelx",      FormatSHELX    },
            { "xyz",        FormatXYZ      }
                                };
    
static void ProcessOptions( int argc, char *argv[] )
{
    register char *ptr;
    register int i,j;

    for( i=1; i<argc; i++ )
    {   ptr = argv[i];
#ifdef VMS
        if( (*ptr=='/') || (*ptr=='-') )
#else
        if( (*ptr=='-') && ptr[1] )
#endif
        {   ptr++;

            if( !strcmp(ptr,"nodisplay") )
            {   Interactive = False;
#ifdef PROFILE
            } else if( !strcmp(ptr,"prof") ||
                       !strcmp(ptr,"profile") )
            {   ProfCount = 200;
#endif
            } else if( !strcmp(ptr,"noconnect") )
            {   CalcBondsFlag = False;
            } else if( !strcmp(ptr,"connect") )
            {   CalcBondsFlag = True;
            } else if( !strcmp(ptr,"insecure") )
            {   AllowWrite = True;
            } else if( !strcmp(ptr,"secure") )
            {   AllowWrite = False;

            } else if( !strcmp(ptr,"script") )
            {   if( i == argc-1 ) DisplayUsage();
                ScriptNamePtr = argv[++i];
            } else if( !strcmp(ptr,"width") ||
                       !strcmp(ptr,"wide") )
            {   if( i == argc-1 ) DisplayUsage();
                InitialWide = atoi(argv[++i]);
                if( InitialWide < 48 )
                {   InitialWide = 48;
                } else if( (j = InitialWide%4) )
                    InitialWide += 4-j;

            } else if( !strcmp(ptr,"height") ||
                       !strcmp(ptr,"high") )
            {   if( i == argc-1 ) DisplayUsage();
                InitialHigh = atoi(argv[++i]);
                if( InitialHigh < 48 )
                    InitialHigh = 48;

#ifdef SOCKETS
            } else if( !strcmp(ptr,"port") )
            {   if( i == argc-1 ) DisplayUsage();
                ServerPort = atoi(argv[++i]);
#endif

            } else if( !strcmp(ptr,"sybyl") )
            {   FileFormat = FormatMol2;
            } else if( !strcmp(ptr,"pdbnmr") )
            {   FileFormat = FormatNMRPDB;
            } else if( !strcmp(ptr,"cif") )
          {  FileFormat = FormatCIF;
#ifdef CEXIOLIB
            } else if( !strcmp(ptr,"cex") )
            {   FileFormat = FormatCEX;
#endif

            } else  /* File Formats! */
            {   for( j=0; j<FORMATOPTMAX; j++ )
                    if( !strcmp(ptr,FormatOpt[j].ident) )
                    {   FileFormat = FormatOpt[j].format;
                        break;
                    }

                if( j==FORMATOPTMAX )
                    DisplayUsage();
            }
        } else
            if( !FileNamePtr )
            {   FileNamePtr = ptr;
            } else DisplayUsage();
    }
}


int main( int argc, char *argv[] )
{
    register FILE *fp;
    register int temp;
    register int done;
    register char ch;
    static char VersionStr[255];
  
    Interactive = False;
    SwitchLang (English);

    sprintf (VersionStr,"%s\nVersion %s %s\n%s\n", 
             MAIN_COPYRIGHT, VERSION, 
             VER_DATE, VER_COPYRIGHT);

    InitDefaultValues();
    ProcessOptions(argc,argv);
    ReDrawFlag = 0;
    
    temp = Interactive;
    setbuf(OutFp,(char *)NULL);
    Interactive = OpenDisplay(InitialWide,InitialHigh);
    InitTerminal(Interactive);

    SwitchLang (English);

    signal(SIGINT,RasMolSignalExit);
    signal(SIGPIPE,SIG_IGN);

    WriteString("RasMol Molecular Renderer\n");
    WriteString("Roger Sayle, August 1995\n");
    WriteString(VersionStr);
    WriteString("*** See \"help notice\" for further notices ***\n");

#ifdef EIGHTBIT
    WriteString("[8-bit version]\n\n");
#else
#ifdef SIXTEENBIT
    WriteString("[16-bit version]\n\n");
#else
    WriteString("[32-bit version]\n\n");
#endif
#endif

    if( !Interactive )
    {   if( temp )
        {   WriteString("No suitable display detected!\n");
        } else WriteString("Display window disabled!\n");
    }

    InitialiseCmndLine();
    InitialiseCommand();
    InitialiseTransform();
    InitialiseDatabase();
    InitialiseRenderer();
    InitialisePixUtils();
    InitialiseAbstree();
    InitialiseOutFile();
    InitialiseRepres();
    InitHelpFile();
    /* [GSG 11/9/95] Added InitialiseMultiple */
    InitialiseMultiple();
    /* InitialiseToolBar(); */
    InitialiseWBRotate();

#ifdef PROFILE
    if( ProfCount )
    {   if( FileNamePtr )
        {   strcpy(DataFileName,FileNamePtr);

            if( strcmp(FileNamePtr,"-") )
            {   done = FetchFile(FileFormat,True,FileNamePtr);
            } else done = ProcessFile(FileFormat,True,stdin);
            if( !done )
                RasMolFatalExit("Profile Error: Unable to read data file!");
        } else RasMolFatalExit("Profile Error: No molecule filename!");

        ReDrawFlag |= RFRefresh | RFColour;

        /* SetVanWaalRadius( SphereFlag); */
        /* CPKColourAttrib();  */

        FakeSpecular = True;
        ScaleColourAttrib(GroupAttr);
        SetRibbonCartoons();
        EnableWireframe(WireFlag,0,0);
        RefreshScreen();

        /* Avoid Pending Events */
        if( Interactive ) 
        {   FetchEvent(False);
            if( ReDrawFlag )
                RefreshScreen();
        }
        ProfileExecution();
        RasMolExit();
    }
#endif

    if( FileNamePtr )
    {   strcpy(DataFileName,FileNamePtr);

        if( !strcmp(FileNamePtr,"-") )
        {   done = ProcessFile(FileFormat,True,stdin);
        } else done = FetchFile(FileFormat,True,FileNamePtr);

        if( done )
        {   DefaultRepresentation();
            RefreshScreen();
        }
    }

    LexState = 0;
    ResetCommandLine(1);

    LoadInitFile();
    if( ScriptNamePtr )
    {   if( !(fp=fopen(ScriptNamePtr,"rb")) )
        {   fprintf(OutFp,"Error: File '%s' not found!\n",ScriptNamePtr);
        } else LoadScriptFile(fp,ScriptNamePtr);
    }

    if( FileNamePtr && !strcmp(FileNamePtr,"-") )
    {   /* Finished Processing after stdin? */
#ifdef TERMIOS
        if( Interactive )
        {   FD_CLR(FileNo,&OrigWaitSet);
            fclose(stdin);
        } else RasMolExit();
#else
        if( !Interactive )
            RasMolExit();
#endif
    }


#ifdef TERMIOS
    done = False;
    while( !done )
    {   ch = ReadCharacter();
        if( ProcessCharacter(ch) )
        {   if( !ProcessCommand() )
            {   RefreshScreen();
            } else done = True;
        }
    }
#else /* !TERMIOS */
    if( Interactive )
    {   /* X Windows Only! */
        while( HandleEvents(True) )
            if( !CommandActive )
                ResetCommandLine(0);
    } else 
    {   done = False;
        while( !done )
        {   /* Command Line Only! */
            ch = ReadCharacter();
            if( ProcessCharacter(ch) )
            {   if( !ProcessCommand() )
                {   RefreshScreen();
                } else done = True;
            }
        }
    }
#endif
    RasMolExit();
    return 0;
}

Generated by  Doxygen 1.6.0   Back to index