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root/group/trunk/tcProps/directorHead.c
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Comparing trunk/tcProps/directorHead.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 54 | Line 54 | void calcDirHeadCorr(double startTime, struct atomCoor
54    while( !startFound ){
55  
56      startFrame++;
57 –    
58 –    if(startTime <= frameTimes[startFrame])
59 –      startFound = 1;
57  
58      if(startFrame >= nFrames){
59        
# Line 65 | Line 62 | void calcDirHeadCorr(double startTime, struct atomCoor
62                 startTime );
63        exit(0);
64      }
65 +    
66 +    if(startTime <= frameTimes[startFrame])
67 +      startFound = 1;
68 +
69 +
70    }
71  
72    corrFrames = nFrames - startFrame;
73    directorHead = (struct directStr*)calloc(corrFrames,
74                                             sizeof(struct directStr));
73 –  
75  
76    for(i=startFrame; i<nFrames; i++){
77  
# Line 84 | Line 85 | void calcDirHeadCorr(double startTime, struct atomCoor
85  
86      readFrame( i, atoms, Hmat );
87      
88 <    accumDHFrame( i, atoms );
88 >    accumDHFrame( i-startFrame, atoms );
89  
90      framesFinished++;
91    }
# Line 102 | Line 103 | void calcDirHeadCorr(double startTime, struct atomCoor
103      (int)( 100.0 * (double)framesFinished / (double) corrFrames );
104    
105    fprintf( stdout,
106 <           "\rDirector head corr %3d%% complete.",
106 >           "\rDirector head corr %3d%% complete.\n"
107             "done.\n",
108             percentComplete );
109    fflush( stdout );
# Line 222 | Line 223 | void accumDHFrame( int index, struct atomCoord *atoms
223    directorHead[index].orderTop = 1.5 * max;
224  
225    ifail = 0;
225 –
226    dsyev(&job, &uplo, &nfilled, oBottom, &ndiag, evals, work, &lWork, &ifail);
227  
228    if (ifail) {

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