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root/group/trunk/tcProps/directorWhole.c
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Comparing trunk/tcProps/directorWhole.c (file contents):
Revision 1066 by mmeineke, Fri Feb 20 21:20:37 2004 UTC vs.
Revision 1067 by mmeineke, Tue Feb 24 17:13:06 2004 UTC

# Line 74 | Line 74 | void calcDirWholeCorr(double startTime, struct atomCoo
74      percentComplete =
75        (int)( 100.0 * (double)framesFinished / (double) corrFrames );
76      
77 < //     fprintf( stdout,
78 < //           "\rDirector bilayer corr %3d%% complete.",
79 < //           percentComplete );
80 < //     fflush( stdout );
77 >    fprintf( stdout,
78 >             "\rDirector bilayer corr %3d%% complete.",
79 >             percentComplete );
80 >    fflush( stdout );
81  
82      readFrame( i, atoms, Hmat );
83      
# Line 88 | Line 88 | void calcDirWholeCorr(double startTime, struct atomCoo
88      framesFinished++;
89    }
90  
91 < //   sprintf( outName, "%s.dirHead", outPrefix );
92 < //   outFile = fopen( outName, "w" );
91 >  sprintf( outName, "%s.dirWhole", outPrefix );
92 >  outFile = fopen( outName, "w" );
93  
94 +  fprintf( outFile,
95 +           "#time\torderParam\tx\ty\tz\n");
96 +  
97 +  for(i=0;i<corrFrames;i++){
98 +    fprintf( outFile,
99 +             "%6G\t%6G\t%6G\t%6G\t%6G\n",
100 +             directorWhole[i].time,
101 +             directorWhole[i].order,
102 +             directorWhole[i].u[0],
103 +             directorWhole[i].u[1],
104 +             directorWhole[i].u[2]);
105 +  }
106  
107    
108  
109 < //   fflush(outFile);
110 < //   fclose(outFile);
109 >  fflush(outFile);
110 >  fclose(outFile);
111  
112    percentComplete =
113      (int)( 100.0 * (double)framesFinished / (double) corrFrames );
# Line 127 | Line 139 | void accumDWFrame( int index, struct atomCoord *atoms
139  
140    double oMat[3][3];  
141    double iMat[3][3];
142 +  double matWrap[9];
143    double com[3];
144    double totMass;
145    double lenPrinc, distl;
# Line 172 | Line 185 | void accumDWFrame( int index, struct atomCoord *atoms
185      for(j=0;j<nLipAtoms;j++){
186        l=k+j;
187        
188 <      for(m=0;m<3;m++){
188 >      for(m=0;m<3;m++)
189          com[m] += atoms[l].mass * atoms[l].pos[m];
190 <        totMass += atoms[l].mass;
191 <      }
190 >      
191 >      totMass += atoms[l].mass;
192      }
193      for(m=0;m<3;m++) com[m] /= totMass;
194  
# Line 197 | Line 210 | void accumDWFrame( int index, struct atomCoord *atoms
210        
211        
212      }
213 +    
214 + //     fprintf(stderr, "iMat (before) = %6G, %6G, %6G\n"
215 + //                  "                %6G, %6G, %6G\n"
216 + //                  "                %6G, %6G, %6G\n\n",
217 + //          iMat[0][0], iMat[0][1], iMat[0][2],
218 + //          iMat[1][0], iMat[1][1], iMat[1][2],
219 + //          iMat[2][0], iMat[2][1], iMat[2][2]);
220  
221 +    // matWrap to fortran convention
222 +
223 +    for(j=0;j<3;j++)
224 +      for(l=0;l<3;l++)
225 +        matWrap[l+3*j] = iMat[l][j];
226 +
227      ifail = 0;
228 <    dsyev(&job, &uplo, &nfilled, iMat, &ndiag, evals, work, &lWork, &ifail);
228 >    dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail);
229      
230      if (ifail) {
231        fprintf(stderr, "dsyev screwed something up!\n");
232        exit(0);
233      }
234  
235 <    fprintf(stderr, "evals = %6G, %6G, %6G\n\n",
210 <            evals[0], evals[1], evals[2]);
235 >    // matWrap from fortran convention
236  
237 <    fprintf(stderr, "iMat = %6G, %6G, %6G\n"
238 <                    "       %6G, %6G, %6G\n"
239 <                    "       %6G, %6G, %6G\n\n",
215 <            iMat[0][0], iMat[0][1], iMat[0][2],
216 <            iMat[1][0], iMat[1][1], iMat[1][2],
217 <            iMat[2][0], iMat[2][1], iMat[2][2]);
237 >    for(j=0;j<3;j++)
238 >      for(l=0;l<3;l++)
239 >        iMat[l][j] = matWrap[l+3*j];
240  
241 + //     fprintf(stderr, "evals = %6G, %6G, %6G\n\n",
242 + //          evals[0], evals[1], evals[2]);
243  
244 + //     fprintf(stderr, "iMat (after) = %6G, %6G, %6G\n"
245 + //                  "               %6G, %6G, %6G\n"
246 + //                  "               %6G, %6G, %6G\n\n",
247 + //          iMat[0][0], iMat[0][1], iMat[0][2],
248 + //          iMat[1][0], iMat[1][1], iMat[1][2],
249 + //          iMat[2][0], iMat[2][1], iMat[2][2]);
250 +
251 +
252        
253      smallest = fabs(evals[0]);
254      which = 0;
# Line 230 | Line 262 | void accumDWFrame( int index, struct atomCoord *atoms
262      lenPrinc = 0.0;
263      for(j=0;j<3;j++)
264        lenPrinc +=  iMat[j][which] * iMat[j][which];
265 +    lenPrinc = sqrt( lenPrinc );
266      
267      for(j=0;j<3;j++)
268        principal[i].u[j] = iMat[j][which]/lenPrinc;
# Line 259 | Line 292 | void accumDWFrame( int index, struct atomCoord *atoms
292      for(j=0;j<3;j++)
293        oMat[i][j] /= (double)nLipids;
294  
295 +  // matWrap to fortran convention
296 +  
297 +  for(j=0;j<3;j++)
298 +    for(l=0;l<3;l++)
299 +      matWrap[l+3*j] = oMat[l][j];
300 +  
301    ifail = 0;
302 +  dsyev(&job, &uplo, &nfilled, matWrap, &ndiag, evals, work, &lWork, &ifail);
303  
264 –  dsyev(&job, &uplo, &nfilled, oMat, &ndiag, evals, work, &lWork, &ifail);
265 –
304    if (ifail) {
305      fprintf(stderr, "dsyev screwed something up!\n");
306      exit(0);
307    }
308 +
309 +  // matWrap from fortran convention
310    
311 +  for(j=0;j<3;j++)
312 +    for(l=0;l<3;l++)
313 +      oMat[l][j] = matWrap[l+3*j];
314 +  
315    max = 0.0;
316    for (i=0; i<3;i++) {
317      if (fabs(evals[i]) > max) {
# Line 282 | Line 326 | void accumDWFrame( int index, struct atomCoord *atoms
326  
327    directorWhole[index].order = 1.5 * max;
328  
329 <  fprintf(stderr,
330 <          "frame[%d] => order = %6G; < %6G, %6G, %6G >\n",
331 <          index,
332 <          directorWhole[index].order,
333 <          directorWhole[index].u[0],
334 <          directorWhole[index].u[1],
335 <          directorWhole[index].u[2] );
329 > //   fprintf(stderr,
330 > //        "frame[%d] => order = %6G; < %6G, %6G, %6G >\n",
331 > //        index,
332 > //        directorWhole[index].order,
333 > //        directorWhole[index].u[0],
334 > //        directorWhole[index].u[1],
335 > //        directorWhole[index].u[2] );
336  
337   //   fprintf(stdout,
338   //        "%6g\t%6G\n",

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