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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 45 by mmeineke, Tue Jul 23 16:08:35 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 =
225              (struct vect *)calloc(n_atoms, sizeof(struct vect));
226 +          printf( " (Note: reading in vectors)... " );
227 +          fflush( stdout );
228      }
229  
230      //read the time and the box sizes
# Line 260 | Line 278 | int main(argc, argv)
278          exit(8);
279        }
280        
281 <      strcpy(dumpArray[j].r[i].name, foo); /*copy the atom name */
281 >      strcpy(dumpArray[0].names[i], foo); /*copy the atom name */
282  
283        foo = strtok(NULL, " ,;\t");
284        if(foo == NULL){
# Line 393 | Line 411 | int main(argc, argv)
411      fflush(stdout);
412    }
413    
396 –  
414    return 0;
415    
416   }

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