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root/group/trunk/tcProps/tcProps.c
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Comparing trunk/tcProps/tcProps.c (file contents):
Revision 1084 by mmeineke, Wed Mar 3 15:16:15 2004 UTC vs.
Revision 1085 by mmeineke, Fri Mar 5 03:10:29 2004 UTC

# Line 44 | Line 44 | int main( int argC, char *argV[] ){
44    char* conversionCheck;
45    int conversionError;
46    int optionError;
47 +  char* rmsdName;
48    char* pair1;
49    char* pair2;
50    int scdCorr;
51    double startTime;
52 +  double avgXY;
53    double maxLength;
54 <  int directorHead, directorWhole, doRMSD, doGofz;
54 >
55 >  int directorHead, directorWhole, doRMSD, doGofz, doAvgXY;
56    enum atomNames rmsdType;
57  
58    // system initialization
# Line 72 | Line 75 | int main( int argC, char *argV[] ){
75    directorWhole = 0;
76    doRMSD = 0;
77    doGofz = 0;
78 +  doAvgXY = 0;
79    
80  
81    // parse the command line
# Line 99 | Line 103 | int main( int argC, char *argV[] ){
103              usage();
104              exit(0);
105            }      
106 <          pair1 = argV[i];
106 >          rmsdName = argV[i];
107  
108 <          if( !strcmp(pair1, "HEAD") )    rmsdType = HEAD;
109 <          else if( !strcmp(pair1, "CH") ) rmsdType = CH;
110 <          else if( !strcmp(pair1, "CH2") )rmsdType = CH2;
111 <          else if( !strcmp(pair1, "CH3") )rmsdType = CH3;
112 <          else if( !strcmp(pair1, "SSD") )rmsdType = SSD;
113 <          else if( !strcmp(pair1, "COM") )rmsdType = COM;
108 >          if( !strcmp(rmsdName, "HEAD") )    rmsdType = HEAD;
109 >          else if( !strcmp(rmsdName, "CH") ) rmsdType = CH;
110 >          else if( !strcmp(rmsdName, "CH2") )rmsdType = CH2;
111 >          else if( !strcmp(rmsdName, "CH3") )rmsdType = CH3;
112 >          else if( !strcmp(rmsdName, "SSD") )rmsdType = SSD;
113 >          else if( !strcmp(rmsdName, "COM") )rmsdType = COM;
114            else{
115              fprintf( stderr,
116                       "Unrecognized rmsd atom type \"%s\"\n",
117 <                     pair1 );
117 >                     rmsdName );
118              exit(0);
119            }
120  
# Line 331 | Line 335 | int main( int argC, char *argV[] ){
335              doGofz = 1;
336              break;
337  
338 +          case 'v':
339 +            // -v turn on average XY
340  
341 +            doAvgXY = 1;
342 +            break;
343 +
344 +
345            default:
346  
347              fprintf( stderr,
# Line 500 | Line 510 | int main( int argC, char *argV[] ){
510                "Calculating the RMSD\n" );
511      fflush( stdout );
512      
513 <    rmsd( rmsdType, startTime, outPrefix );
513 >    rmsd( rmsdType, startTime, outPrefix, rmsdName );
514    }
515  
516    if(doGofz){
# Line 511 | Line 521 | int main( int argC, char *argV[] ){
521      
522      calcGofz( startTime, atoms, outPrefix );
523    }
524 +
525 +  if(doAvgXY){
526 +
527 +    fprintf ( stdout,
528 +              "Calculating the average XY\n" );
529 +    fflush( stdout );
530 +    
531 +    avgXY = calcAverageXY( startTime );
532 +    
533 +    fprintf ( stdout,
534 +              "Done, average XY = %6G\n", avgXY );
535 +    fflush( stdout );
536 +    
537 +  }
538    
539  
540    closeFile();

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