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root/group/trunk/tcProps/tcProps.c
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Comparing trunk/tcProps/tcProps.c (file contents):
Revision 1062 by mmeineke, Fri Feb 20 21:20:37 2004 UTC vs.
Revision 1080 by mmeineke, Wed Mar 3 15:16:15 2004 UTC

# Line 10 | Line 10
10   #include "readWrite.h"
11   #include "scdCorr.h"
12   #include "directorHead.h"
13 + #include "directorWhole.h"
14 + #include "rmsd.h"
15 + #include "gofz.h"
16  
17  
18   #define VERSION_MAJOR 0
# Line 46 | Line 49 | int main( int argC, char *argV[] ){
49    int scdCorr;
50    double startTime;
51    double maxLength;
52 <  int directorHead, directorWhole;
52 >  int directorHead, directorWhole, doRMSD, doGofz;
53 >  enum atomNames rmsdType;
54  
55    // system initialization
56    
# Line 66 | Line 70 | int main( int argC, char *argV[] ){
70    startTime = 0.0;
71    directorHead = 0;
72    directorWhole = 0;
73 +  doRMSD = 0;
74 +  doGofz = 0;
75    
76  
77    // parse the command line
# Line 82 | Line 88 | int main( int argC, char *argV[] ){
88  
89          // parse long word options
90          
91 <        if( !strcmp( argV[i], "--gofr" ) ){
91 >        if( !strcmp( argV[i], "--rmsd" ) ){
92  
93 +          doRMSD = 1;
94            i++;
95            if( i>=argC ){
96              fprintf( stderr,
97                       "\n"
98 <                     "not enough arguments for --gofr\n");
98 >                     "not enough arguments for --rmsd\n");
99              usage();
100              exit(0);
101            }      
102            pair1 = argV[i];
103  
104 <          i++;
105 <          if( i>=argC ){
104 >          if( !strcmp(pair1, "HEAD") )    rmsdType = HEAD;
105 >          else if( !strcmp(pair1, "CH") ) rmsdType = CH;
106 >          else if( !strcmp(pair1, "CH2") )rmsdType = CH2;
107 >          else if( !strcmp(pair1, "CH3") )rmsdType = CH3;
108 >          else if( !strcmp(pair1, "SSD") )rmsdType = SSD;
109 >          else if( !strcmp(pair1, "COM") )rmsdType = COM;
110 >          else{
111              fprintf( stderr,
112 <                     "\n"
113 <                     "not enough arguments for --gofr\n");
102 <            usage();
112 >                     "Unrecognized rmsd atom type \"%s\"\n",
113 >                     pair1 );
114              exit(0);
115 <          }      
105 <          pair2 = argV[i];
115 >          }
116  
117          }
118  
# Line 310 | Line 320 | int main( int argC, char *argV[] ){
320              break;
321  
322            case 'w':
323 <            // -h turn on director head
323 >            // -w turn on director head
324  
325              directorWhole = 1;
326              break;
327  
328 +          case 'g':
329 +            // -g turn on gofZ
330  
331 +            doGofz = 1;
332 +            break;
333 +
334 +
335            default:
336  
337              fprintf( stderr,
# Line 477 | Line 493 | int main( int argC, char *argV[] ){
493      
494      calcDirWholeCorr( startTime, atoms, outPrefix );
495    }
496 +
497 +  if(doRMSD){
498 +
499 +    fprintf ( stdout,
500 +              "Calculating the RMSD\n" );
501 +    fflush( stdout );
502 +    
503 +    rmsd( rmsdType, startTime, outPrefix );
504 +  }
505 +
506 +  if(doGofz){
507 +
508 +    fprintf ( stdout,
509 +              "Calculating the gofZ\n" );
510 +    fflush( stdout );
511 +    
512 +    calcGofz( startTime, atoms, outPrefix );
513 +  }
514    
515  
516    closeFile();
# Line 503 | Line 537 | void usage(){
537                  "                     *Defaults to 1/2 smallest length of first frame.\n"
538                  "   -s              Calculate the Scd chain correlation.\n"
539                  "   -h              Calculate the directors for the head groups\n"
540 <                "   -w              Calculate the director fro the bilayers\n"
540 >                "   -w              Calculate the director from the bilayers\n"
541 >                "   -g              Calculate the gofz profile\n"
542                  "\n"
543                  "   long:\n"
544                  "   -----\n"
545 <                "   --gofr <atom1> <atom2>         g(r) for atom1 and atom2\n"
545 >                "   --rmsd <atom1>                 rmsd for atom1\n"
546                  "   --gofrTheta <atom1> <atom2>    g(r, theta) for atom1 and atom2\n"
547                  "   --gofrOmega <atom1> <atom2>    g(r, omega) for atom1 and atom2\n"
548                  "   --version                      displays the version number\n"

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