# | Line 1 | Line 1 | |
---|---|---|
1 | + | #define _FILE_OFFSET_BITS 64 |
2 | #include <iostream> | |
3 | < | #include <cmath> |
3 | > | #include <math.h> |
4 | ||
5 | #include <stdio.h> | |
6 | #include <stdlib.h> | |
# | Line 72 | Line 73 | void InitializeFromFile :: readInit( SimInfo* the_simn | |
73 | ||
74 | void InitializeFromFile :: readInit( SimInfo* the_simnfo ){ | |
75 | ||
76 | < | int i, j, done, which_node, which_atom; // loop counter |
76 | > | int i, j; |
77 | > | |
78 | > | #ifdef IS_MPI |
79 | > | int done, which_node, which_atom; // loop counter |
80 | > | #endif //is_mpi |
81 | ||
82 | const int BUFFERSIZE = 2000; // size of the read buffer | |
83 | int n_atoms; // the number of atoms | |
84 | char read_buffer[BUFFERSIZE]; //the line buffer for reading | |
80 | – | #ifdef IS_MPI |
81 | – | char send_buffer[BUFFERSIZE]; |
82 | – | #endif |
85 | ||
86 | char *eof_test; // ptr to see when we reach the end of the file | |
87 | char *parseErr; | |
88 | < | int procIndex; |
88 | > | |
89 | double currTime; | |
90 | double boxMat[9]; | |
91 | double theBoxMat3[3][3]; | |
# | Line 103 | Line 105 | void InitializeFromFile :: readInit( SimInfo* the_simn | |
105 | ||
106 | n_atoms = atoi( read_buffer ); | |
107 | ||
106 | – | Atom **atoms = simnfo->atoms; |
107 | – | DirectionalAtom* dAtom; |
108 | – | |
108 | if( n_atoms != simnfo->n_atoms ){ | |
109 | sprintf( painCave.errMsg, | |
110 | "Initialize from File error. %s n_atoms, %d, " | |
# | Line 181 | Line 180 | void InitializeFromFile :: readInit( SimInfo* the_simn | |
180 | eof_test = fgets(read_buffer, sizeof(read_buffer), c_in_file); | |
181 | if( eof_test == NULL ){ | |
182 | sprintf( painCave.errMsg, | |
183 | < | "Error reading 1st line of %d \n ",c_in_name); |
183 | > | "Error reading 1st line of %s \n ",c_in_name); |
184 | haveError = 1; | |
185 | simError(); | |
186 | } | |
187 | ||
188 | n_atoms = atoi( read_buffer ); | |
189 | ||
191 | – | Atom **atoms = simnfo->atoms; |
192 | – | DirectionalAtom* dAtom; |
193 | – | |
190 | // Check to see that the number of atoms in the intial configuration file is the | |
191 | // same as declared in simBass. | |
192 | ||
# | Line 333 | Line 329 | char* InitializeFromFile::parseDumpLine(char* readLine | |
329 | Atom **atoms = simnfo->atoms; | |
330 | DirectionalAtom* dAtom; | |
331 | ||
332 | < | int j, n_atoms, atomIndex; |
332 | > | int n_atoms, atomIndex; |
333 | ||
334 | #ifdef IS_MPI | |
335 | + | int j; |
336 | + | |
337 | n_atoms = mpiSim->getTotAtoms(); | |
338 | atomIndex=-1; | |
339 | for (j=0; j < mpiSim->getMyNlocal(); j++) { | |
# | Line 544 | Line 542 | char* InitializeFromFile::parseBoxLine(char* readLine, | |
542 | double &time ){ | |
543 | ||
544 | char *foo; // the pointer to the current string token | |
547 | – | int j; |
545 | ||
546 | // set the string tokenizer | |
547 |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |