Pteros  2.0
Molecular modeling library for human beings!
trr_file.h
1 /*
2  *
3  * This source code is part of
4  * ******************
5  * *** Pteros ***
6  * ******************
7  * molecular modeling library
8  *
9  * Copyright (c) 2009-2013, Semen Yesylevskyy
10  *
11  * This program is free software; you can redistribute it and/or
12  * modify it under the terms of Artistic License:
13  *
14  * Please note, that Artistic License is slightly more restrictive
15  * then GPL license in terms of distributing the modified versions
16  * of this software (they should be approved first).
17  * Read http://www.opensource.org/licenses/artistic-license-2.0.php
18  * for details. Such license fits scientific software better then
19  * GPL because it prevents the distribution of bugged derivatives.
20  *
21 */
22 
23 #ifndef TRR_FILE_H
24 #define TRR_FILE_H
25 
26 #include "gromacs_trajectory_file.h"
27 
28 namespace pteros {
29 
33 public:
34  TRR_file(std::string fname): Gromacs_trajectory_file(fname) {}
35 
36 protected:
37 
38  virtual int read_num_atoms(char* fname, int* num);
39  virtual int read_record(XDRFILE *xd, int natoms, int *step,
40  float *time, matrix box,rvec *x);
41  virtual int write_record(XDRFILE *xd, int natoms, int step,
42  float time, matrix box, rvec *x);
43 };
44 
45 }
46 #endif // GROMACS_TRAJECTORY_H
Pteros namespace.
Definition: options.cpp:32
Base class for XTC and TRR readers.
Definition: gromacs_trajectory_file.h:36
TRR reader.
Definition: trr_file.h:32