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root/group/trunk/OOPSE/libmdtools/InitializeFromFile.cpp
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Comparing trunk/OOPSE/libmdtools/InitializeFromFile.cpp (file contents):
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 1 | Line 1
1   #include <iostream>
2 < #include <cmath>
2 > #include <math.h>
3  
4   #include <stdio.h>
5   #include <stdlib.h>
# Line 26 | Line 26 | InitializeFromFile :: InitializeFromFile( char *in_nam
26  
27   #endif // is_mpi
28  
29 < InitializeFromFile :: InitializeFromFile( char *in_name ){
29 > InitializeFromFile::InitializeFromFile( char *in_name ){
30 >
31   #ifdef IS_MPI
32    if (worldRank == 0) {
33   #endif
# Line 48 | Line 49 | InitializeFromFile :: ~InitializeFromFile( ){
49    return;  
50   }
51  
52 < InitializeFromFile :: ~InitializeFromFile( ){
52 > InitializeFromFile::~InitializeFromFile( ){
53   #ifdef IS_MPI
54    if (worldRank == 0) {
55   #endif
# Line 71 | Line 72 | void InitializeFromFile :: readInit( SimInfo* the_simn
72  
73   void InitializeFromFile :: readInit( SimInfo* the_simnfo ){
74  
75 <  int i, j, done, which_node, which_atom; // loop counter
75 >  int i, j;
76 >  
77 > #ifdef IS_MPI
78 >  int done, which_node, which_atom; // loop counter
79 > #endif //is_mpi
80  
81    const int BUFFERSIZE = 2000; // size of the read buffer
82    int n_atoms; // the number of atoms
83    char read_buffer[BUFFERSIZE]; //the line buffer for reading
79 – #ifdef IS_MPI
80 –  char send_buffer[BUFFERSIZE];
81 – #endif
84  
85    char *eof_test; // ptr to see when we reach the end of the file
86    char *parseErr;
87 <  int procIndex;
87 >
88    double currTime;
89    double boxMat[9];
90    double theBoxMat3[3][3];
# Line 102 | Line 104 | void InitializeFromFile :: readInit( SimInfo* the_simn
104  
105    n_atoms = atoi( read_buffer );
106  
105 –  Atom **atoms = simnfo->atoms;
106 –  DirectionalAtom* dAtom;
107 –
107    if( n_atoms != simnfo->n_atoms ){
108      sprintf( painCave.errMsg,
109               "Initialize from File error. %s n_atoms, %d, "
# Line 180 | Line 179 | void InitializeFromFile :: readInit( SimInfo* the_simn
179      eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file);
180      if( eof_test == NULL ){
181        sprintf( painCave.errMsg,
182 <               "Error reading 1st line of %d \n ",c_in_name);
182 >               "Error reading 1st line of %s \n ",c_in_name);
183        haveError = 1;
184        simError();
185      }
186      
187      n_atoms = atoi( read_buffer );
188      
190 –    Atom **atoms = simnfo->atoms;
191 –    DirectionalAtom* dAtom;
192 –
189      // Check to see that the number of atoms in the intial configuration file is the
190      // same as declared in simBass.
191      
# Line 332 | Line 328 | char* InitializeFromFile::parseDumpLine(char* readLine
328    Atom **atoms = simnfo->atoms;
329    DirectionalAtom* dAtom;
330    
331 <  int j, n_atoms, atomIndex;
331 >  int n_atoms, atomIndex;
332  
333   #ifdef IS_MPI
334 +  int j;
335 +
336    n_atoms = mpiSim->getTotAtoms();
337    atomIndex=-1;        
338    for (j=0; j < mpiSim->getMyNlocal(); j++) {
# Line 543 | Line 541 | char* InitializeFromFile::parseBoxLine(char* readLine,
541                                         double &time ){
542  
543    char *foo; // the pointer to the current string token
546 –  int j;
544  
545    // set the string tokenizer
546    

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