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root/group/trunk/tcProps/tcProps.c
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Comparing trunk/tcProps/tcProps.c (file contents):
Revision 1072 by mmeineke, Fri Feb 27 20:39:17 2004 UTC vs.
Revision 1073 by mmeineke, Sat Feb 28 16:45:57 2004 UTC

# Line 11 | Line 11
11   #include "scdCorr.h"
12   #include "directorHead.h"
13   #include "directorWhole.h"
14 < #inlcude "rmsd.h"
14 > #include "rmsd.h"
15  
16  
17   #define VERSION_MAJOR 0
# Line 48 | Line 48 | int main( int argC, char *argV[] ){
48    int scdCorr;
49    double startTime;
50    double maxLength;
51 <  int directorHead, directorWhole;
51 >  int directorHead, directorWhole, doRMSD;
52 >  enum atomNames rmsdType;
53  
54    // system initialization
55    
# Line 68 | Line 69 | int main( int argC, char *argV[] ){
69    startTime = 0.0;
70    directorHead = 0;
71    directorWhole = 0;
72 +  doRMSD = 0;
73    
74  
75    // parse the command line
# Line 84 | Line 86 | int main( int argC, char *argV[] ){
86  
87          // parse long word options
88          
89 <        if( !strcmp( argV[i], "--gofr" ) ){
89 >        if( !strcmp( argV[i], "--rmsd" ) ){
90  
91 +          doRMSD = 1;
92            i++;
93            if( i>=argC ){
94              fprintf( stderr,
95                       "\n"
96 <                     "not enough arguments for --gofr\n");
96 >                     "not enough arguments for --rmsd\n");
97              usage();
98              exit(0);
99            }      
100            pair1 = argV[i];
101  
102 <          i++;
103 <          if( i>=argC ){
104 <            fprintf( stderr,
105 <                     "\n"
106 <                     "not enough arguments for --gofr\n");
107 <            usage();
102 >          if( !strcmp(pair1, "HEAD") )    rmsdType = HEAD;
103 >          else if( !strcmp(pair1, "CH") ) rmsdType = CH;
104 >          else if( !strcmp(pair1, "CH2") )rmsdType = CH2;
105 >          else if( !strcmp(pair1, "CH3") )rmsdType = CH3;
106 >          else if( !strcmp(pair1, "SSD") )rmsdType = SSD;
107 >          else if( !strcmp(pair1, "COM") )rmsdType = COM;
108 >          else{
109 >            fprintf( stderr,
110 >                     "Unrecognized rmsd atom type \"%s\"\n",
111 >                     pair1 );
112              exit(0);
113 <          }      
107 <          pair2 = argV[i];
113 >          }
114  
115          }
116  
# Line 478 | Line 484 | int main( int argC, char *argV[] ){
484      fflush( stdout );
485      
486      calcDirWholeCorr( startTime, atoms, outPrefix );
487 +  }
488 +
489 +  if(doRMSD){
490 +
491 +    fprintf ( stdout,
492 +              "Calculating the RMSD\n" );
493 +    fflush( stdout );
494 +    
495 +    rmsd( rmsdType, startTime, outPrefix );
496    }
497    
498  
# Line 509 | Line 524 | void usage(){
524                  "\n"
525                  "   long:\n"
526                  "   -----\n"
527 <                "   --gofr <atom1> <atom2>         g(r) for atom1 and atom2\n"
527 >                "   --rmsd <atom1>                 rmsd for atom1\n"
528                  "   --gofrTheta <atom1> <atom2>    g(r, theta) for atom1 and atom2\n"
529                  "   --gofrOmega <atom1> <atom2>    g(r, omega) for atom1 and atom2\n"
530                  "   --version                      displays the version number\n"

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