Pteros  2.0
Molecular modeling library for human beings!
nwchem_q_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 NWCHEM_Q_FILE_H
24 #define NWCHEM_Q_FILE_H
25 
26 #include <string>
27 #include <fstream>
28 #include "pteros/core/mol_file.h"
29 
30 namespace pteros {
31 
33 class Q_file: public Mol_file {
34 public:
35  // High-level API
36  Q_file(std::string& fname): Mol_file(fname) {}
37  virtual void open(char open_mode);
38  virtual ~Q_file();
39 
40  virtual Mol_file_content get_content_type() const {
41  return MFC_ATOMS | MFC_COORD;
42  }
43 
44 protected:
45 
46  std::fstream f;
47 
48  virtual bool do_read(System *sys, Frame *frame, const Mol_file_content& what);
49  virtual void do_write(const Selection &sel, const Mol_file_content& what);
50 };
51 
52 }
53 #endif /* MOL_FILE_H */
Definition of single trajectory frame.
Definition: system.h:67
Pteros namespace.
Definition: options.cpp:32
Reader for GRO files. It doesn&#39;t use VMD plugins because it doesn&#39;t support writing.
Definition: nwchem_q_file.h:33
The system of atoms.
Definition: system.h:95
Selection class.
Definition: atom_proxy.h:57
virtual Mol_file_content get_content_type() const
Reports content of this file type.
Definition: nwchem_q_file.h:40
Generic API for reading and writing any molecule file formats.
Definition: mol_file.h:43
virtual void open(char open_mode)
Opens a file with given access mode. Need to be defined by derived classes.
Definition: nwchem_q_file.cpp:31