*** abstree.h 2004/05/07 19:46:16 1.1 --- abstree.h 2004/10/20 21:40:18 *************** *** 215,221 **** { { 'B', 'e' }, 88, 157, 12, "BERYLLIUM" }, /* 4 */ { { 'B', ' ' }, 208, 387, 13, "BORON" }, /* 5 */ { { 'C', ' ' }, 180, 387, 0, "CARBON" }, /* 6 */ ! { { 'N', ' ' }, 170, 350, 1, "NITROGEN" }, /* 7 */ { { 'O', ' ' }, 170, 337, 2, "OXYGEN" }, /* 8 */ { { 'F', ' ' }, 160, 325, 6, "FLUORINE" }, /* 9 */ { { 'N', 'e' }, 280, 505, 12, "NEON" }, /* 10 */ --- 215,221 ---- { { 'B', 'e' }, 88, 157, 12, "BERYLLIUM" }, /* 4 */ { { 'B', ' ' }, 208, 387, 13, "BORON" }, /* 5 */ { { 'C', ' ' }, 180, 387, 0, "CARBON" }, /* 6 */ ! { { 'N', ' ' }, 170, 350, 1, "NITROGEN" }, /* 7 */ { { 'O', ' ' }, 170, 337, 2, "OXYGEN" }, /* 8 */ { { 'F', ' ' }, 160, 325, 6, "FLUORINE" }, /* 9 */ { { 'N', 'e' }, 280, 505, 12, "NEON" }, /* 10 */ *** command.c 2004/05/07 19:46:16 1.1 --- command.c 2004/10/06 16:47:03 *************** *** 2451,2456 **** --- 2451,2459 ---- { case(CPKTok): CPKColourAttrib(); ReDrawFlag |= RFColour; break; + case(CpkNewTok): CpkNewColourAttrib(); + ReDrawFlag |= RFColour; break; + case(AminoTok): AminoColourAttrib(); ReDrawFlag |= RFColour; break; *** script.c 2004/05/07 19:46:16 1.1 --- script.c 2005/01/17 01:40:06 *************** *** 680,686 **** register RAtom __far *aptr; register Long first=0,last=0; register int same,init; ! register int cpk=0,vdw=0; register int col=0,rad=0; register int prevflag,staron,sphereon; --- 680,686 ---- register RAtom __far *aptr; register Long first=0,last=0; register int same,init; ! register int cpk=0,cpknew=0,vdw=0; register int col=0,rad=0; register int prevflag,staron,sphereon; *************** *** 693,716 **** if( !init ) { first = last = aptr->serno; cpk = IsCPKColour( aptr ); col = aptr->col; init = True; ! } else if( cpk && IsCPKColour(aptr) ) { last = aptr->serno; if( aptr->col != col ) col = 0; } else if( aptr->col == col ) { last = aptr->serno; cpk = False; } else if( aptr->col != col ) { WriteScriptBetween( first, last ); if( !col ) ! { fputs("colour atoms cpk\n",OutFile); } else WriteScriptColour("atoms",col); first = last = aptr->serno; cpk = IsCPKColour( aptr ); col = aptr->col; same = False; } else last = aptr->serno; --- 693,726 ---- if( !init ) { first = last = aptr->serno; cpk = IsCPKColour( aptr ); + cpknew = IsCpkNewColour( aptr ); col = aptr->col; + if (cpk || cpknew ) col = 0; init = True; ! } else if( (cpk && IsCPKColour(aptr)) || ! (cpknew && IsCpkNewColour(aptr))) { last = aptr->serno; if( aptr->col != col ) col = 0; } else if( aptr->col == col ) { last = aptr->serno; cpk = False; + cpknew = False; } else if( aptr->col != col ) { WriteScriptBetween( first, last ); if( !col ) ! { if (cpk) { ! fputs("colour atoms cpk\n",OutFile); ! } else { ! fputs("colour atoms cpknew\n",OutFile); ! } } else WriteScriptColour("atoms",col); first = last = aptr->serno; cpk = IsCPKColour( aptr ); + cpknew = IsCpkNewColour( aptr ); col = aptr->col; + if (cpk || cpknew ) col = 0; same = False; } else last = aptr->serno; *************** *** 720,728 **** } else WriteScriptAll(); if( !col ) ! { fputs("colour atoms cpk\n",OutFile); } else WriteScriptColour("atoms",col); } staron = False; sphereon = False; --- 730,745 ---- } else WriteScriptAll(); if( !col ) ! { if (cpk) { ! fputs("colour atoms cpk\n",OutFile); ! } else { ! fputs("colour atoms cpknew\n",OutFile); ! } } else WriteScriptColour("atoms",col); } + + + staron = False; sphereon = False; *** tokens.c 2004/05/07 19:46:16 1.1 --- tokens.c 2004/10/21 20:38:24 *************** *** 70,75 **** --- 70,78 ---- /* tokens.c $Log: tokens.c,v $ + Revision 1.2 2004/09/29 22:39:14 chigboc + *** empty log message *** + Revision 1.1 2004/05/07 19:46:16 yaya Initial revision *************** *** 325,330 **** --- 328,334 ---- COORDS CoordTok COPY CopyTok CPK CPKTok + CPKNEW CpkNewTok CYAN CyanTok CYCLIC CyclicTok CYSTINE CystineTok *************** *** 419,424 **** --- 423,430 ---- case('P'): if( (*ptr=='K') && !ptr[1] ) { return( CPKTok ); + } else if( !strcmp(ptr,"KNEW") ) { + return( CpkNewTok ); } break; *** tokens.h 2004/05/07 19:46:16 1.1 --- tokens.h 2004/10/06 16:47:17 *************** *** 71,76 **** --- 71,79 ---- /* tokens.h $Log: tokens.h,v $ + Revision 1.2 2004/09/29 22:39:14 chigboc + *** empty log message *** + Revision 1.1 2004/05/07 19:46:16 yaya Initial revision *************** *** 321,326 **** --- 324,330 ---- #define TypeTok 450 #define PotentialTok 451 #define ChargeTok 452 + #define CpkNewTok 453 /* Variable Tokens */ #define ShadePowerTok 459 *** transfor.c 2004/05/07 19:46:16 1.1 --- transfor.c 2004/10/21 19:52:33 *************** *** 70,75 **** --- 70,81 ---- /* transfor.c $Log: transfor.c,v $ + Revision 1.3 2004/09/29 22:39:14 chigboc + *** empty log message *** + + Revision 1.2 2004/09/27 14:27:50 chigboc + *** empty log message *** + Revision 1.1 2004/05/07 19:46:16 yaya Initial revision *************** *** 157,162 **** --- 163,187 ---- { 0, 0, 178, 34, 34 }, /* 14 Fire Brick */ { 0, 0, 34, 139, 34 } }; /* 15 Forest Green */ + #define CpkNewMax 16 + static ShadeRef CpkNewShade[] = { + { 0, 0, 211, 211, 211 }, /* 0 Light Grey */ + { 0, 0, 135, 206, 235 }, /* 1 Sky Blue */ + { 0, 0, 255, 0, 0 }, /* 2 Red */ + { 0, 0, 255, 255, 0 }, /* 3 Yellow */ + { 0, 0, 255, 255, 255 }, /* 4 White */ + { 0, 0, 255, 192, 203 }, /* 5 Pink */ + { 0, 0, 218, 165, 32 }, /* 6 Golden Rod */ + { 0, 0, 0, 0, 255 }, /* 7 Blue */ + { 0, 0, 255, 170, 0 }, /* 8 Orange */ + { 0, 0, 105, 105, 105 }, /* 9 Dark Grey */ + { 0, 0, 128, 40, 40 }, /* 10 Brown */ + { 0, 0, 160, 32, 240 }, /* 11 Purple */ + { 0, 0, 250, 22, 145 }, /* 12 Deep Pink */ + { 0, 0, 0, 255, 0 }, /* 13 Green */ + { 0, 0, 178, 33, 33 }, /* 14 Fire Brick */ + { 0, 0, 34, 139, 34 } }; /* 15 Forest Green */ + static ShadeRef Shapely[] = { { 0, 0, 140, 255, 140 }, /* ALA */ *************** *** 2445,2450 **** --- 2470,2505 ---- } + void CpkNewColourAttrib( void ) + { + register ShadeRef *ref; + register Chain __far *chain; + register Group __far *group; + register RAtom __far *ptr; + register int i; + + if ( !Database ) return; + for ( i=0; iflag&SelectFlag ) + { ref = CpkNewShade + Element[ptr->elemno].cpkcol; + + if( !ref->col ) + { ref->shade = DefineShade( ref->r, ref->g, ref->b ); + ref->col = Shade2Colour(ref->shade); + } + Shade[ref->shade].refcount++; + ptr->col = ref->col; + } + AddAltlColours(); + + } + + void AminoColourAttrib( void ) { *************** *** 2579,2584 **** --- 2634,2652 ---- } + int IsCpkNewColour( RAtom __far *ptr ) + { + register ShadeRef *cpknew; + register ShadeDesc *col; + + cpknew = CpkNewShade + Element[ptr->elemno].cpkcol; + col = Shade + Colour2Shade(ptr->col); + return( (col->r==cpknew->r) && + (col->g==cpknew->g) && + (col->b==cpknew->b) ); + } + + int IsVDWRadius( RAtom __far *ptr ) { register int rad; *** transfor.h 2004/05/07 19:46:16 1.1 --- transfor.h 2004/10/21 19:56:34 *************** *** 312,317 **** --- 312,318 ---- void SelectChain( int, Chain __far * ); int IsCPKColour( RAtom __far * ); + int IsCpkNewColour( RAtom __far * ); int IsVDWRadius( RAtom __far * ); int DefineShade( int, int, int ); *************** *** 335,340 **** --- 336,342 ---- void MonoColourAttrib( int, int, int ); void ScaleColourAttrib( int ); void CPKColourAttrib( void ); + void CpkNewColourAttrib( void ); void AminoColourAttrib( void ); void ShapelyColourAttrib( void ); void StructColourAttrib( void );