1 |
+ |
#define _FILE_OFFSET_BITS 64 |
2 |
+ |
|
3 |
|
#include <cstring> |
4 |
|
#include <iostream> |
5 |
|
#include <fstream> |
72 |
|
char tempBuffer[BUFFERSIZE]; |
73 |
|
char writeLine[BUFFERSIZE]; |
74 |
|
|
75 |
< |
int i, j, which_node, done, which_atom, local_index; |
75 |
> |
int i; |
76 |
> |
#ifdef IS_MPI |
77 |
> |
int j, which_node, done, which_atom, local_index; |
78 |
> |
#else //is_mpi |
79 |
> |
int nAtoms = entry_plug->n_atoms; |
80 |
> |
#endif //is_mpi |
81 |
> |
|
82 |
|
double q[4]; |
83 |
|
DirectionalAtom* dAtom; |
76 |
– |
int nAtoms = entry_plug->n_atoms; |
84 |
|
Atom** atoms = entry_plug->atoms; |
78 |
– |
|
85 |
|
double pos[3], vel[3]; |
86 |
|
|
87 |
+ |
|
88 |
+ |
// write current frame to the eor file |
89 |
+ |
|
90 |
+ |
this->writeFinal( currentTime ); |
91 |
|
|
92 |
|
#ifndef IS_MPI |
93 |
|
|
357 |
|
|
358 |
|
double q[4]; |
359 |
|
DirectionalAtom* dAtom; |
350 |
– |
int nAtoms = entry_plug->n_atoms; |
360 |
|
Atom** atoms = entry_plug->atoms; |
361 |
< |
int i, j, which_node, done, game_over, which_atom, local_index; |
361 |
> |
int i; |
362 |
> |
#ifdef IS_MPI |
363 |
> |
int j, which_node, done, which_atom, local_index; |
364 |
> |
#else //is_mpi |
365 |
> |
int nAtoms = entry_plug->n_atoms; |
366 |
> |
#endif //is_mpi |
367 |
|
|
368 |
|
double pos[3], vel[3]; |
369 |
|
|