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root/group/trunk/tcProps/tcProps.c
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Comparing trunk/tcProps/tcProps.c (file contents):
Revision 1061 by mmeineke, Thu Feb 19 21:10:06 2004 UTC vs.
Revision 1062 by mmeineke, Fri Feb 20 21:20:37 2004 UTC

# Line 46 | Line 46 | int main( int argC, char *argV[] ){
46    int scdCorr;
47    double startTime;
48    double maxLength;
49 <  int directorHead;
49 >  int directorHead, directorWhole;
50  
51    // system initialization
52    
# Line 65 | Line 65 | int main( int argC, char *argV[] ){
65    scdCorr = 0;
66    startTime = 0.0;
67    directorHead = 0;
68 +  directorWhole = 0;
69    
70  
71    // parse the command line
# Line 308 | Line 309 | int main( int argC, char *argV[] ){
309              directorHead = 1;
310              break;
311  
312 +          case 'w':
313 +            // -h turn on director head
314  
315 +            directorWhole = 1;
316 +            break;
317 +
318 +
319            default:
320  
321              fprintf( stderr,
# Line 356 | Line 363 | int main( int argC, char *argV[] ){
363    for(i=0;i<nLipids;i++){
364  
365      atoms[nLipAtoms*i+0].type = HEAD;
366 +    atoms[nLipAtoms*i+0].mass = 72;
367      atoms[nLipAtoms*i+0].u[0] = 0.0;
368      atoms[nLipAtoms*i+0].u[1] = 0.0;
369      atoms[nLipAtoms*i+0].u[2] = 1.0;
370 +    
371      
372  
373      atoms[nLipAtoms*i+1].type = CH2;
374 +    atoms[nLipAtoms*i+1].mass = 14.03;
375  
376      atoms[nLipAtoms*i+2].type = CH;
377 +    atoms[nLipAtoms*i+2].mass = 13.02;
378  
379      atoms[nLipAtoms*i+3].type = CH2;
380 +    atoms[nLipAtoms*i+3].mass = 14.03;
381  
382      atoms[nLipAtoms*i+4].type = CH2;
383 +    atoms[nLipAtoms*i+4].mass = 14.03;
384  
385      atoms[nLipAtoms*i+5].type = CH2;
386 +    atoms[nLipAtoms*i+5].mass = 14.03;
387  
388      atoms[nLipAtoms*i+6].type = CH2;
389 +    atoms[nLipAtoms*i+6].mass = 14.03;
390  
391      atoms[nLipAtoms*i+7].type = CH2;
392 +    atoms[nLipAtoms*i+7].mass = 14.03;
393  
394      atoms[nLipAtoms*i+8].type = CH2;
395 +    atoms[nLipAtoms*i+8].mass = 14.03;
396  
397      atoms[nLipAtoms*i+9].type = CH2;
398 +    atoms[nLipAtoms*i+9].mass = 14.03;
399  
400      atoms[nLipAtoms*i+10].type = CH3;
401 +    atoms[nLipAtoms*i+10].mass = 15.04;
402  
403      atoms[nLipAtoms*i+11].type = CH2;
404 +    atoms[nLipAtoms*i+11].mass = 14.03;
405  
406      atoms[nLipAtoms*i+12].type = CH2;
407 +    atoms[nLipAtoms*i+12].mass = 14.03;
408  
409 <    atoms[nLipAtoms*i+13].type = CH2;
409 >    atoms[nLipAtoms*i+13].type = CH2;    
410 >    atoms[nLipAtoms*i+13].mass = 14.03;
411  
412      atoms[nLipAtoms*i+14].type = CH2;
413 +    atoms[nLipAtoms*i+14].mass = 14.03;
414    
415      atoms[nLipAtoms*i+15].type = CH2;
416 +    atoms[nLipAtoms*i+15].mass = 14.03;
417    
418      atoms[nLipAtoms*i+16].type = CH2;
419 +    atoms[nLipAtoms*i+16].mass = 14.03;
420    
421      atoms[nLipAtoms*i+17].type = CH2;
422 +    atoms[nLipAtoms*i+17].mass = 14.03;
423    
424      atoms[nLipAtoms*i+18].type = CH3;
425 +    atoms[nLipAtoms*i+18].mass = 15.04;
426    }
427    
428    for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
429      atoms[i].type = SSD;
430 +    atoms[i].mass = 18.03;
431      atoms[i].u[0] = 0.0;
432      atoms[i].u[1] = 0.0;
433      atoms[i].u[2] = 1.0;
# Line 440 | Line 468 | int main( int argC, char *argV[] ){
468      
469      calcDirHeadCorr( startTime, atoms, outPrefix );
470    }
471 +
472 +  if(directorWhole){
473 +
474 +    fprintf ( stdout,
475 +              "Calculating the bilayer director\n" );
476 +    fflush( stdout );
477 +    
478 +    calcDirWholeCorr( startTime, atoms, outPrefix );
479 +  }
480    
481  
482    closeFile();
# Line 465 | Line 502 | void usage(){
502                  "   -l <maxLength>  set the maximum value of r\n"
503                  "                     *Defaults to 1/2 smallest length of first frame.\n"
504                  "   -s              Calculate the Scd chain correlation.\n"
505 +                "   -h              Calculate the directors for the head groups\n"
506 +                "   -w              Calculate the director fro the bilayers\n"
507                  "\n"
508                  "   long:\n"
509                  "   -----\n"

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