Pteros  2.0
Molecular modeling library for human beings!
atom.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 ATOM_H
24 #define ATOM_H
25 
26 #include <string>
27 
28 namespace pteros {
33 class Atom {
34  public:
37 
39  int resid;
41  std::string name;
43  char chain;
45  std::string resname;
47  std::string tag;
49  float occupancy;
51  float beta;
55  int resindex;
57 
60 
62  float mass;
64  float charge;
66  int type;
68  std::string type_name;
70 
71  Atom():
72  resid(-1),
73  name(""),
74  chain(' '),
75  resname(""),
76  tag(""),
77  occupancy(0),
78  beta(0),
79  resindex(-1),
80  mass(0),
81  charge(0),
82  type(-1),
83  type_name("")
84  {}
85 };
86 
87 }
88 
89 #endif /* ATOM_H */
float beta
B-factor field.
Definition: atom.h:51
int resid
Residue ID (unique only inside given chain)
Definition: atom.h:39
int type
Atom type code. -1 means unknown.
Definition: atom.h:66
Pteros namespace.
Definition: options.cpp:32
float occupancy
Occupancy field.
Definition: atom.h:49
char chain
Chain. Single letter (A,B,Z)
Definition: atom.h:43
std::string type_name
Atom type name - textual representation of the atom type
Definition: atom.h:68
Class which represents a single atom.
Definition: atom.h:33
std::string tag
Arbitrary textual tag.
Definition: atom.h:47
float mass
Atom mass
Definition: atom.h:62
std::string name
Atom name (CA, O, N, etc.)
Definition: atom.h:41
float charge
Atom charge
Definition: atom.h:64
std::string resname
Residue name in 3-letters code (ALA, GLY, MET, etc.)
Definition: atom.h:45
int resindex
Unique residue ID.
Definition: atom.h:55