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root/group/trunk/tcProps/directorHead.c
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Comparing trunk/tcProps/directorHead.c (file contents):
Revision 1060 by mmeineke, Thu Feb 19 21:10:06 2004 UTC vs.
Revision 1073 by mmeineke, Sat Feb 28 16:45:57 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  
78      percentComplete =
79        (int)( 100.0 * (double)framesFinished / (double) corrFrames );
80      
81 < //     fprintf( stdout,
82 < //           "\rDirector head corr %3d%% complete.",
83 < //           percentComplete );
84 < //     fflush( stdout );
81 >    fprintf( stdout,
82 >             "\rDirector head corr %3d%% complete.",
83 >             percentComplete );
84 >    fflush( stdout );
85  
86      readFrame( i, atoms, Hmat );
87      
88 <    accumDHFrame( i, atoms );
88 >    accumDHFrame( i-startFrame, atoms );
89  
90      framesFinished++;
91    }
92  
93 < //   sprintf( outName, "%s.dirHead", outPrefix );
94 < //   outFile = fopen( outName, "w" );
93 >  sprintf( outName, "%s.dirHeadTop", outPrefix );
94 >  outFile = fopen( outName, "w" );
95 >  fprintf( outFile,
96 >           "#time\torderParam\tx\ty\tz\n");
97  
98 +  for(i=0;i<corrFrames;i++){
99 +    fprintf( outFile,
100 +             "%6G\t%6G\t%6G\t%6G\t%6G\n",
101 +             directorHead[i].time,
102 +             directorHead[i].orderTop,
103 +             directorHead[i].uTop[0],
104 +             directorHead[i].uTop[1],
105 +             directorHead[i].uTop[2]);
106 +  }
107 +  fflush(outFile);
108 +  fclose(outFile);
109  
110 <  
110 >  sprintf( outName, "%s.dirHeadBottom", outPrefix );
111 >  outFile = fopen( outName, "w" );
112 >  fprintf( outFile,
113 >           "#time\torderParam\tx\ty\tz\n");
114  
115 < //   fflush(outFile);
116 < //   fclose(outFile);
115 >  for(i=0;i<corrFrames;i++){
116 >    fprintf( outFile,
117 >             "%6G\t%6G\t%6G\t%6G\t%6G\n",
118 >             directorHead[i].time,
119 >             directorHead[i].orderBottom,
120 >             directorHead[i].uBottom[0],
121 >             directorHead[i].uBottom[1],
122 >             directorHead[i].uBottom[2]);
123 >  }
124 >  fflush(outFile);
125 >  fclose(outFile);
126  
127 +
128    percentComplete =
129      (int)( 100.0 * (double)framesFinished / (double) corrFrames );
130    
131    fprintf( stdout,
132 <           "\rDirector head corr %3d%% complete.",
132 >           "\rDirector head corr %3d%% complete.\n"
133             "done.\n",
134             percentComplete );
135    fflush( stdout );
136 +
137 +  free( directorHead );
138 +  directorHead = NULL;
139   }
140  
141  
# Line 120 | Line 150 | void accumDHFrame( int index, struct atomCoord *atoms
150    const int nAtoms    = nLipAtoms * nLipids + nSSD;
151    const double oneThird = 1.0 / 3.0;
152  
153 <  int i,j,k;
153 >  int i,j,k,l,m;
154    int nTop;
155    int nBot;
156    int lWork;
# Line 130 | Line 160 | void accumDHFrame( int index, struct atomCoord *atoms
160  
161    double oTop[3][3];  
162    double oBottom[3][3];
163 +  double matWrap[9];
164    double evals[3];
165    double work[9];
166    double *u;
# Line 198 | Line 229 | void accumDHFrame( int index, struct atomCoord *atoms
229      }
230    }
231  
232 +  // matWrap to fortran convention
233 +  
234 +  for(j=0;j<3;j++)
235 +    for(l=0;l<3;l++)
236 +      matWrap[l+3*j] = oTop[l][j];
237 +
238    ifail = 0;
239  
240 <  dsyev(&job, &uplo, &nfilled, oTop, &ndiag, evals, work, &lWork, &ifail);
240 >  dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail);
241  
242    if (ifail) {
243      fprintf(stderr, "dsyev screwed something up!\n");
244      exit(0);
245    }
246 +
247 +  // matWrap from fortran convention
248    
249 +  for(j=0;j<3;j++)
250 +    for(l=0;l<3;l++)
251 +      oTop[l][j] = matWrap[l+3*j];
252 +  
253    max = 0.0;
254    for (i=0; i<3;i++) {
255      if (fabs(evals[i]) > max) {
# Line 216 | Line 259 | void accumDHFrame( int index, struct atomCoord *atoms
259    }
260  
261    for (i = 0; i < 3; i++) {
262 <    directorHead[index].uTop[i] = oTop[which][i];
262 >    directorHead[index].uTop[i] = oTop[i][which];
263    }
264  
265    directorHead[index].orderTop = 1.5 * max;
266  
267 +  // matWrap to fortran convention
268 +  
269 +  for(j=0;j<3;j++)
270 +    for(l=0;l<3;l++)
271 +      matWrap[l+3*j] = oBottom[l][j];
272 +
273    ifail = 0;
274 +  dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail);
275  
226 –  dsyev(&job, &uplo, &nfilled, oBottom, &ndiag, evals, work, &lWork, &ifail);
227 –
276    if (ifail) {
277      fprintf(stderr, "dsyev screwed something up!\n");
278      exit(0);
279    }
280    
281 +  // matWrap from fortran convention
282 +  
283 +  for(j=0;j<3;j++)
284 +    for(l=0;l<3;l++)
285 +      oBottom[l][j] = matWrap[l+3*j];
286 +
287    max = 0.0;
288    for (i=0; i<3;i++) {
289      if (fabs(evals[i]) > max) {
# Line 239 | Line 293 | void accumDHFrame( int index, struct atomCoord *atoms
293    }
294  
295    for (i = 0; i < 3; i++) {
296 <    directorHead[index].uBottom[i] = oBottom[which][i];
296 >    directorHead[index].uBottom[i] = oBottom[i][which];
297    }
298  
299    directorHead[index].orderBottom = 1.5 * max;
300    
301    directorHead[index].time = frameTimes[index];
302  
303 <  fprintf(stderr,
304 <          "frame[%d] => orderTop = %6G; < %6G, %6G, %6G >\n"
305 <          "          orderBottom = %6G; < %6G, %6G, %6G >\n\n",
306 <          index,
307 <          directorHead[index].orderTop,
308 <          directorHead[index].uTop[0],
309 <          directorHead[index].uTop[1],
310 <          directorHead[index].uTop[2],
311 <          directorHead[index].orderBottom,
312 <          directorHead[index].uBottom[0],
313 <          directorHead[index].uBottom[1],
314 <          directorHead[index].uBottom[2] );
303 > //   fprintf(stderr,
304 > //        "frame[%d] => orderTop = %6G; < %6G, %6G, %6G >\n"
305 > //        "          orderBottom = %6G; < %6G, %6G, %6G >\n\n",
306 > //        index,
307 > //        directorHead[index].orderTop,
308 > //        directorHead[index].uTop[0],
309 > //        directorHead[index].uTop[1],
310 > //        directorHead[index].uTop[2],
311 > //        directorHead[index].orderBottom,
312 > //        directorHead[index].uBottom[0],
313 > //        directorHead[index].uBottom[1],
314 > //        directorHead[index].uBottom[2] );
315   }
316  

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