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root/group/trunk/tcProps/tcProps.c
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Comparing trunk/tcProps/tcProps.c (file contents):
Revision 1060 by mmeineke, Thu Feb 19 21:10:06 2004 UTC vs.
Revision 1067 by mmeineke, Tue Feb 24 17:13:06 2004 UTC

# Line 10 | Line 10
10   #include "readWrite.h"
11   #include "scdCorr.h"
12   #include "directorHead.h"
13 + #include "directorWhole.h"
14  
15  
16   #define VERSION_MAJOR 0
# Line 46 | Line 47 | int main( int argC, char *argV[] ){
47    int scdCorr;
48    double startTime;
49    double maxLength;
50 <  int directorHead;
50 >  int directorHead, directorWhole;
51  
52    // system initialization
53    
# Line 65 | Line 66 | int main( int argC, char *argV[] ){
66    scdCorr = 0;
67    startTime = 0.0;
68    directorHead = 0;
69 +  directorWhole = 0;
70    
71  
72    // parse the command line
# Line 308 | Line 310 | int main( int argC, char *argV[] ){
310              directorHead = 1;
311              break;
312  
313 +          case 'w':
314 +            // -h turn on director head
315  
316 +            directorWhole = 1;
317 +            break;
318 +
319 +
320            default:
321  
322              fprintf( stderr,
# Line 356 | Line 364 | int main( int argC, char *argV[] ){
364    for(i=0;i<nLipids;i++){
365  
366      atoms[nLipAtoms*i+0].type = HEAD;
367 +    atoms[nLipAtoms*i+0].mass = 72;
368      atoms[nLipAtoms*i+0].u[0] = 0.0;
369      atoms[nLipAtoms*i+0].u[1] = 0.0;
370      atoms[nLipAtoms*i+0].u[2] = 1.0;
371      
372 +    
373  
374      atoms[nLipAtoms*i+1].type = CH2;
375 +    atoms[nLipAtoms*i+1].mass = 14.03;
376  
377      atoms[nLipAtoms*i+2].type = CH;
378 +    atoms[nLipAtoms*i+2].mass = 13.02;
379  
380      atoms[nLipAtoms*i+3].type = CH2;
381 +    atoms[nLipAtoms*i+3].mass = 14.03;
382  
383      atoms[nLipAtoms*i+4].type = CH2;
384 +    atoms[nLipAtoms*i+4].mass = 14.03;
385  
386      atoms[nLipAtoms*i+5].type = CH2;
387 +    atoms[nLipAtoms*i+5].mass = 14.03;
388  
389      atoms[nLipAtoms*i+6].type = CH2;
390 +    atoms[nLipAtoms*i+6].mass = 14.03;
391  
392      atoms[nLipAtoms*i+7].type = CH2;
393 +    atoms[nLipAtoms*i+7].mass = 14.03;
394  
395      atoms[nLipAtoms*i+8].type = CH2;
396 +    atoms[nLipAtoms*i+8].mass = 14.03;
397  
398      atoms[nLipAtoms*i+9].type = CH2;
399 +    atoms[nLipAtoms*i+9].mass = 14.03;
400  
401      atoms[nLipAtoms*i+10].type = CH3;
402 +    atoms[nLipAtoms*i+10].mass = 15.04;
403  
404      atoms[nLipAtoms*i+11].type = CH2;
405 +    atoms[nLipAtoms*i+11].mass = 14.03;
406  
407      atoms[nLipAtoms*i+12].type = CH2;
408 +    atoms[nLipAtoms*i+12].mass = 14.03;
409  
410 <    atoms[nLipAtoms*i+13].type = CH2;
410 >    atoms[nLipAtoms*i+13].type = CH2;    
411 >    atoms[nLipAtoms*i+13].mass = 14.03;
412  
413      atoms[nLipAtoms*i+14].type = CH2;
414 +    atoms[nLipAtoms*i+14].mass = 14.03;
415    
416      atoms[nLipAtoms*i+15].type = CH2;
417 +    atoms[nLipAtoms*i+15].mass = 14.03;
418    
419      atoms[nLipAtoms*i+16].type = CH2;
420 +    atoms[nLipAtoms*i+16].mass = 14.03;
421    
422      atoms[nLipAtoms*i+17].type = CH2;
423 +    atoms[nLipAtoms*i+17].mass = 14.03;
424    
425      atoms[nLipAtoms*i+18].type = CH3;
426 +    atoms[nLipAtoms*i+18].mass = 15.04;
427    }
428    
429    for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
430      atoms[i].type = SSD;
431 +    atoms[i].mass = 18.03;
432      atoms[i].u[0] = 0.0;
433      atoms[i].u[1] = 0.0;
434      atoms[i].u[2] = 1.0;
# Line 440 | Line 469 | int main( int argC, char *argV[] ){
469      
470      calcDirHeadCorr( startTime, atoms, outPrefix );
471    }
472 +
473 +  if(directorWhole){
474 +
475 +    fprintf ( stdout,
476 +              "Calculating the bilayer director\n" );
477 +    fflush( stdout );
478 +    
479 +    calcDirWholeCorr( startTime, atoms, outPrefix );
480 +  }
481    
482  
483    closeFile();
# Line 465 | Line 503 | void usage(){
503                  "   -l <maxLength>  set the maximum value of r\n"
504                  "                     *Defaults to 1/2 smallest length of first frame.\n"
505                  "   -s              Calculate the Scd chain correlation.\n"
506 +                "   -h              Calculate the directors for the head groups\n"
507 +                "   -w              Calculate the director fro the bilayers\n"
508                  "\n"
509                  "   long:\n"
510                  "   -----\n"

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