| 1 |
tim |
548 |
/*
|
| 2 |
|
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
|
| 3 |
|
|
*
|
| 4 |
|
|
* The University of Notre Dame grants you ("Licensee") a
|
| 5 |
|
|
* non-exclusive, royalty free, license to use, modify and
|
| 6 |
|
|
* redistribute this software in source and binary code form, provided
|
| 7 |
|
|
* that the following conditions are met:
|
| 8 |
|
|
*
|
| 9 |
gezelter |
1390 |
* 1. Redistributions of source code must retain the above copyright
|
| 10 |
tim |
548 |
* notice, this list of conditions and the following disclaimer.
|
| 11 |
|
|
*
|
| 12 |
gezelter |
1390 |
* 2. Redistributions in binary form must reproduce the above copyright
|
| 13 |
tim |
548 |
* notice, this list of conditions and the following disclaimer in the
|
| 14 |
|
|
* documentation and/or other materials provided with the
|
| 15 |
|
|
* distribution.
|
| 16 |
|
|
*
|
| 17 |
|
|
* This software is provided "AS IS," without a warranty of any
|
| 18 |
|
|
* kind. All express or implied conditions, representations and
|
| 19 |
|
|
* warranties, including any implied warranty of merchantability,
|
| 20 |
|
|
* fitness for a particular purpose or non-infringement, are hereby
|
| 21 |
|
|
* excluded. The University of Notre Dame and its licensors shall not
|
| 22 |
|
|
* be liable for any damages suffered by licensee as a result of
|
| 23 |
|
|
* using, modifying or distributing the software or its
|
| 24 |
|
|
* derivatives. In no event will the University of Notre Dame or its
|
| 25 |
|
|
* licensors be liable for any lost revenue, profit or data, or for
|
| 26 |
|
|
* direct, indirect, special, consequential, incidental or punitive
|
| 27 |
|
|
* damages, however caused and regardless of the theory of liability,
|
| 28 |
|
|
* arising out of the use of or inability to use software, even if the
|
| 29 |
|
|
* University of Notre Dame has been advised of the possibility of
|
| 30 |
|
|
* such damages.
|
| 31 |
gezelter |
1390 |
*
|
| 32 |
|
|
* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
|
| 33 |
|
|
* research, please cite the appropriate papers when you publish your
|
| 34 |
|
|
* work. Good starting points are:
|
| 35 |
|
|
*
|
| 36 |
|
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
|
| 37 |
|
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
|
| 38 |
gezelter |
1850 |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
|
| 39 |
gezelter |
1665 |
* [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
|
| 40 |
tim |
548 |
*/
|
| 41 |
|
|
|
| 42 |
|
|
#ifndef VISITORS_ATOMNAMEVISITOR_HPP
|
| 43 |
|
|
#define VISITORS_ATOMNAMEVISITOR_HPP
|
| 44 |
|
|
#include "visitors/BaseVisitor.hpp"
|
| 45 |
|
|
#include "visitors/AtomData.hpp"
|
| 46 |
|
|
#include <string>
|
| 47 |
|
|
#include <map>
|
| 48 |
|
|
#include "visitors/AtomVisitor.hpp"
|
| 49 |
|
|
#include "primitives/DirectionalAtom.hpp"
|
| 50 |
|
|
#include "primitives/RigidBody.hpp"
|
| 51 |
gezelter |
1725 |
#include "brains/ForceField.hpp"
|
| 52 |
tim |
548 |
|
| 53 |
gezelter |
1390 |
namespace OpenMD {
|
| 54 |
gezelter |
1455 |
|
| 55 |
|
|
|
| 56 |
|
|
class AtomNameVisitor : public BaseVisitor {
|
| 57 |
|
|
public:
|
| 58 |
|
|
AtomNameVisitor(SimInfo* info);
|
| 59 |
|
|
|
| 60 |
tim |
548 |
virtual void visit(Atom* atom) {visitAtom(atom);}
|
| 61 |
gezelter |
1455 |
virtual void visit(DirectionalAtom* datom) {visitAtom(static_cast<Atom*>(datom));}
|
| 62 |
|
|
|
| 63 |
|
|
virtual void visit(RigidBody* rb);
|
| 64 |
|
|
|
| 65 |
|
|
virtual const std::string toString();
|
| 66 |
|
|
private:
|
| 67 |
|
|
void visitAtom(Atom* atom);
|
| 68 |
|
|
SimInfo* info_;
|
| 69 |
|
|
ForceField* ff_;
|
| 70 |
|
|
};
|
| 71 |
tim |
548 |
}
|
| 72 |
|
|
|
| 73 |
|
|
#endif
|
| 74 |
|
|
|
