Pteros  2.0
Molecular modeling library for human beings!
gromacs_utils.h
1 /*
2  *
3  * This source code is part of
4  * ******************
5  * *** Pteros ***
6  * ******************
7  * molecular modeling library
8  *
9  * Copyright (c) 2009-2017, 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 
24 #pragma once
25 
26 #include "pteros/core/typedefs.h"
27 #include "pteros/core/periodic_box.h"
28 #include <Eigen/Core>
29 
30 #ifdef USE_GROMACS
31 #include "gromacs/math/vectypes.h"
32 #else
33 #include "xdrfile.h"
34 #endif
35 
36 namespace pteros {
37 
38 void init_gmx_box(matrix box);
39 void gmx_box_to_pteros(const matrix m, PeriodicBox& b);
40 void pteros_box_to_gmx(const PeriodicBox& b, matrix m);
41 
42 }