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root/group/trunk/madProps/madProps.c
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Comparing trunk/madProps/madProps.c (file contents):
Revision 43 by mmeineke, Fri Jul 19 19:05:59 2002 UTC vs.
Revision 46 by mmeineke, Tue Jul 23 20:10:49 2002 UTC

# Line 22 | Line 22 | int main(argc, argv)
22    int lineNum = 0; // keeps track of the line number
23    int n_atoms; // the number of atoms
24    int i,j; // loop counters
25 +  int isFirst;
26  
27    char read_buffer[2000]; /*the line buffer for reading */
28    char *foo; /*the pointer to the current string token */
# Line 47 | Line 48 | int main(argc, argv)
48    char cosCorr1[30];
49    char cosCorr2[30];
50  
50 –
51 –
51    program_name = argv[0]; /*save the program name in case we need it*/
52    
53    for( i = 1; i < argc; i++){
# Line 181 | Line 180 | int main(argc, argv)
180      exit(8);
181    }
182  
183 <  // create the array of frames
183 >  // create and initialize the array of frames
184  
185    dumpArray = (struct xyz_frame*)calloc( nFrames,
186                                           sizeof( struct xyz_frame ) );
187 +  for( i=0; i<nFrames; i++ ){
188 +    dumpArray[i].nAtoms = 0;
189 +    dumpArray[i].time   = 0.0;
190 +    dumpArray[i].boxX   = 0.0;
191 +    dumpArray[i].boxY   = 0.0;
192 +    dumpArray[i].boxZ   = 0.0;
193 +    dumpArray[i].r      = NULL;
194 +    dumpArray[i].v      = NULL;
195 +    dumpArray[i].names  = NULL;
196 +  }
197  
198    // read the frames
199    
200    printf( "Reading the frames into the coordinate arrays..." );
201    fflush( stdout );
202  
203 +  isFirst = 1;
204    for(j =0; j<nFrames; j++ ){
205      
206      // read the number of atoms
# Line 203 | Line 213 | int main(argc, argv)
213  
214      dumpArray[j].r =
215        (struct coords *)calloc(n_atoms, sizeof(struct coords));
216 +    
217 +    if( isFirst ) {
218 +      dumpArray[0].names =
219 +        (atomID *)calloc( n_atoms, sizeof(atomID) );
220 +      isFirst = 0;
221 +    }
222  
223      if( calcMuCorr || calcCosCorr ){
224            dumpArray[j].v =
# Line 260 | Line 276 | int main(argc, argv)
276          exit(8);
277        }
278        
279 <      strcpy(dumpArray[j].r[i].name, foo); /*copy the atom name */
279 >      strcpy(dumpArray[0].names[i], foo); /*copy the atom name */
280  
281        foo = strtok(NULL, " ,;\t");
282        if(foo == NULL){
# Line 384 | Line 400 | int main(argc, argv)
400               cosCorr1, cosCorr2 );
401      fflush( stdout );
402      
403 <    // cosCorr call
388 <
403 >    cosCorr( out_prefix, cosCorr1, cosCorr2, dumpArray, nFrames );
404      
405      fprintf( stdout,
406               " done.\n"
# Line 393 | Line 408 | int main(argc, argv)
408      fflush(stdout);
409    }
410    
396 –  
411    return 0;
412    
413   }
414  
415  
416 + void map( double *x, double *y, double *z,
417 +          double boxX, double boxY, double boxZ ){
418 +  
419 +  *x -= boxX * copysign(1.0,*x) * floor( fabs( *x/boxX ) + 0.5  );
420 +  *y -= boxY * copysign(1.0,*y) * floor( fabs( *y/boxY ) + 0.5  );
421 +  *z -= boxZ * copysign(1.0,*z) * floor( fabs( *z/boxZ ) + 0.5  );
422  
423 + }
424 +
425 +
426   /***************************************************************************
427   * prints out the usage for the command line arguments, then exits.
428   ***************************************************************************/

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