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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 1072 by mmeineke, Fri Feb 27 20:39:17 2004 UTC

# Line 10 | Line 10
10   #include "readWrite.h"
11   #include "scdCorr.h"
12   #include "directorHead.h"
13 + #include "directorWhole.h"
14 + #inlcude "rmsd.h"
15  
16  
17   #define VERSION_MAJOR 0
# Line 46 | Line 48 | int main( int argC, char *argV[] ){
48    int scdCorr;
49    double startTime;
50    double maxLength;
51 <  int directorHead;
51 >  int directorHead, directorWhole;
52  
53    // system initialization
54    
# Line 65 | Line 67 | int main( int argC, char *argV[] ){
67    scdCorr = 0;
68    startTime = 0.0;
69    directorHead = 0;
70 +  directorWhole = 0;
71    
72  
73    // parse the command line
# Line 306 | Line 309 | int main( int argC, char *argV[] ){
309              // -h turn on director head
310  
311              directorHead = 1;
312 +            break;
313 +
314 +          case 'w':
315 +            // -h turn on director head
316 +
317 +            directorWhole = 1;
318              break;
319  
320  
# Line 356 | Line 365 | int main( int argC, char *argV[] ){
365    for(i=0;i<nLipids;i++){
366  
367      atoms[nLipAtoms*i+0].type = HEAD;
368 +    atoms[nLipAtoms*i+0].mass = 72;
369      atoms[nLipAtoms*i+0].u[0] = 0.0;
370      atoms[nLipAtoms*i+0].u[1] = 0.0;
371      atoms[nLipAtoms*i+0].u[2] = 1.0;
372      
373 +    
374  
375      atoms[nLipAtoms*i+1].type = CH2;
376 +    atoms[nLipAtoms*i+1].mass = 14.03;
377  
378      atoms[nLipAtoms*i+2].type = CH;
379 +    atoms[nLipAtoms*i+2].mass = 13.02;
380  
381      atoms[nLipAtoms*i+3].type = CH2;
382 +    atoms[nLipAtoms*i+3].mass = 14.03;
383  
384      atoms[nLipAtoms*i+4].type = CH2;
385 +    atoms[nLipAtoms*i+4].mass = 14.03;
386  
387      atoms[nLipAtoms*i+5].type = CH2;
388 +    atoms[nLipAtoms*i+5].mass = 14.03;
389  
390      atoms[nLipAtoms*i+6].type = CH2;
391 +    atoms[nLipAtoms*i+6].mass = 14.03;
392  
393      atoms[nLipAtoms*i+7].type = CH2;
394 +    atoms[nLipAtoms*i+7].mass = 14.03;
395  
396      atoms[nLipAtoms*i+8].type = CH2;
397 +    atoms[nLipAtoms*i+8].mass = 14.03;
398  
399      atoms[nLipAtoms*i+9].type = CH2;
400 +    atoms[nLipAtoms*i+9].mass = 14.03;
401  
402      atoms[nLipAtoms*i+10].type = CH3;
403 +    atoms[nLipAtoms*i+10].mass = 15.04;
404  
405      atoms[nLipAtoms*i+11].type = CH2;
406 +    atoms[nLipAtoms*i+11].mass = 14.03;
407  
408      atoms[nLipAtoms*i+12].type = CH2;
409 +    atoms[nLipAtoms*i+12].mass = 14.03;
410  
411 <    atoms[nLipAtoms*i+13].type = CH2;
411 >    atoms[nLipAtoms*i+13].type = CH2;    
412 >    atoms[nLipAtoms*i+13].mass = 14.03;
413  
414      atoms[nLipAtoms*i+14].type = CH2;
415 +    atoms[nLipAtoms*i+14].mass = 14.03;
416    
417      atoms[nLipAtoms*i+15].type = CH2;
418 +    atoms[nLipAtoms*i+15].mass = 14.03;
419    
420      atoms[nLipAtoms*i+16].type = CH2;
421 +    atoms[nLipAtoms*i+16].mass = 14.03;
422    
423      atoms[nLipAtoms*i+17].type = CH2;
424 +    atoms[nLipAtoms*i+17].mass = 14.03;
425    
426      atoms[nLipAtoms*i+18].type = CH3;
427 +    atoms[nLipAtoms*i+18].mass = 15.04;
428    }
429    
430    for(i=(nLipAtoms*nLipids);i<nAtoms;i++){
431      atoms[i].type = SSD;
432 +    atoms[i].mass = 18.03;
433      atoms[i].u[0] = 0.0;
434      atoms[i].u[1] = 0.0;
435      atoms[i].u[2] = 1.0;
# Line 440 | Line 470 | int main( int argC, char *argV[] ){
470      
471      calcDirHeadCorr( startTime, atoms, outPrefix );
472    }
473 +
474 +  if(directorWhole){
475 +
476 +    fprintf ( stdout,
477 +              "Calculating the bilayer director\n" );
478 +    fflush( stdout );
479 +    
480 +    calcDirWholeCorr( startTime, atoms, outPrefix );
481 +  }
482    
483  
484    closeFile();
# Line 465 | Line 504 | void usage(){
504                  "   -l <maxLength>  set the maximum value of r\n"
505                  "                     *Defaults to 1/2 smallest length of first frame.\n"
506                  "   -s              Calculate the Scd chain correlation.\n"
507 +                "   -h              Calculate the directors for the head groups\n"
508 +                "   -w              Calculate the director fro the bilayers\n"
509                  "\n"
510                  "   long:\n"
511                  "   -----\n"

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