1 |
tim |
1692 |
/* |
2 |
|
|
* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project |
3 |
|
|
* |
4 |
|
|
* Contact: oopse@oopse.org |
5 |
|
|
* |
6 |
|
|
* This program is free software; you can redistribute it and/or |
7 |
|
|
* modify it under the terms of the GNU Lesser General Public License |
8 |
|
|
* as published by the Free Software Foundation; either version 2.1 |
9 |
|
|
* of the License, or (at your option) any later version. |
10 |
|
|
* All we ask is that proper credit is given for our work, which includes |
11 |
|
|
* - but is not limited to - adding the above copyright notice to the beginning |
12 |
|
|
* of your source code files, and to any copyright notice that you may distribute |
13 |
|
|
* with programs based on this work. |
14 |
|
|
* |
15 |
|
|
* This program is distributed in the hope that it will be useful, |
16 |
|
|
* but WITHOUT ANY WARRANTY; without even the implied warranty of |
17 |
|
|
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the |
18 |
|
|
* GNU Lesser General Public License for more details. |
19 |
|
|
* |
20 |
|
|
* You should have received a copy of the GNU Lesser General Public License |
21 |
|
|
* along with this program; if not, write to the Free Software |
22 |
|
|
* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. |
23 |
|
|
* |
24 |
|
|
*/ |
25 |
gezelter |
1490 |
|
26 |
tim |
1692 |
/** |
27 |
|
|
* @file Atom.hpp |
28 |
|
|
* @author tlin |
29 |
|
|
* @date 10/22/2004 |
30 |
|
|
* @version 1.0 |
31 |
|
|
*/ |
32 |
gezelter |
1490 |
|
33 |
tim |
1692 |
#ifndef PRIMITIVES_ATOM_HPP |
34 |
|
|
#define PRIMITIVES_ATOM_HPP |
35 |
|
|
|
36 |
tim |
1492 |
#include "primitives/StuntDouble.hpp" |
37 |
tim |
1692 |
#include "types/AtomType.hpp" |
38 |
gezelter |
1490 |
|
39 |
tim |
1692 |
namespace oopse{ |
40 |
|
|
class Atom : public StuntDouble { |
41 |
|
|
public: |
42 |
|
|
Atom(AtomType* at); |
43 |
tim |
1822 |
|
44 |
tim |
1823 |
virtual std::string getType() {return atomType_->getName();} |
45 |
tim |
1822 |
|
46 |
tim |
1692 |
/** |
47 |
|
|
* Returns the inertia tensor of this stuntdouble |
48 |
|
|
* @return the inertia tensor of this stuntdouble |
49 |
|
|
*/ |
50 |
|
|
virtual Mat3x3d getI(); |
51 |
gezelter |
1490 |
|
52 |
tim |
1692 |
/** |
53 |
|
|
* Returns the gradient of this stuntdouble |
54 |
|
|
* @return the inertia tensor of this stuntdouble |
55 |
|
|
*/ |
56 |
|
|
virtual std::vector<double> getGrad(); |
57 |
gezelter |
1490 |
|
58 |
tim |
1692 |
virtual void accept(BaseVisitor* v); |
59 |
gezelter |
1490 |
|
60 |
tim |
1692 |
/** |
61 |
|
|
* Returns the AtomType of this Atom. |
62 |
|
|
* @return the atom type of this atom |
63 |
|
|
*/ |
64 |
|
|
AtomType* getAtomType() { |
65 |
|
|
return atomType_; |
66 |
|
|
} |
67 |
|
|
|
68 |
|
|
//forward functions of AtomType class |
69 |
|
|
bool isCharge() { |
70 |
|
|
return atomType_->isCharge(); |
71 |
|
|
} |
72 |
|
|
|
73 |
|
|
bool isDirectional() { |
74 |
|
|
return atomType_->isDirectional(); |
75 |
|
|
} |
76 |
gezelter |
1490 |
|
77 |
tim |
1692 |
bool isDipole() { |
78 |
|
|
return atomType_->isDipole(); |
79 |
|
|
} |
80 |
tim |
1815 |
|
81 |
|
|
bool isQudrapole() { |
82 |
|
|
return atomType_->isQuadrupole(); |
83 |
|
|
} |
84 |
tim |
1692 |
|
85 |
tim |
1815 |
bool isMultipole() { |
86 |
|
|
return atomType_->isMultipole(); |
87 |
|
|
} |
88 |
|
|
|
89 |
tim |
1692 |
bool isGayBerne() { |
90 |
|
|
return atomType_->isGayBerne(); |
91 |
|
|
} |
92 |
|
|
|
93 |
|
|
bool isSticky() { |
94 |
|
|
return atomType_->isSticky(); |
95 |
|
|
} |
96 |
gezelter |
1490 |
|
97 |
tim |
1692 |
bool isShape() { |
98 |
|
|
return atomType_->isShape(); |
99 |
|
|
} |
100 |
gezelter |
1490 |
|
101 |
tim |
1815 |
int getIdent() { |
102 |
|
|
return atomType_->getIdent(); |
103 |
|
|
} |
104 |
|
|
|
105 |
|
|
protected: |
106 |
tim |
1692 |
AtomType* atomType_; |
107 |
|
|
}; |
108 |
gezelter |
1490 |
|
109 |
tim |
1692 |
}//namepace oopse |
110 |
gezelter |
1490 |
|
111 |
tim |
1856 |
#endif //PRIMITIVES_ATOM_HPP |