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/* |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 2. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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* |
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* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your |
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* research, please cite the appropriate papers when you publish your |
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* work. Good starting points are: |
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* |
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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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* [4] Vardeman & Gezelter, in progress (2009). |
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*/ |
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|
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#ifndef VISITOR_ATOMDATA_HPP |
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#define VISITOR_ATOMDATA_HPP |
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#include <string> |
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#include <vector> |
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|
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#include "utils/GenericData.hpp" |
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#include "math/Vector3.hpp" |
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|
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< |
using namespace std; |
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> |
namespace OpenMD { |
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|
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< |
namespace oopse { |
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> |
struct AtomInfo { |
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AtomInfo() : hasCharge(false), hasVector(false) {} |
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|
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struct AtomInfo { |
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public: |
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string AtomType; |
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double pos[3]; |
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double dipole[3]; |
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}; |
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> |
std::string atomTypeName; |
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Vector3d pos; |
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Vector3d dipole; |
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RealType charge; |
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bool hasCharge; |
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bool hasVector; |
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}; |
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|
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< |
class AtomData : public GenericData{ |
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> |
class AtomData : public GenericData{ |
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public: |
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AtomData(const string& id = "ATOMDATA") : GenericData(id) {} |
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~AtomData() { |
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vector<AtomInfo*>::iterator i; |
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AtomInfo* atomInfo; |
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|
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for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo = nextAtomInfo(i)) |
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delete atomInfo; |
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AtomData(const std::string& id = "ATOMDATA") : GenericData(id) {} |
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|
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< |
data.clear(); |
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~AtomData() { |
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std::vector<AtomInfo*>::iterator i; |
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AtomInfo* atomInfo; |
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|
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for(atomInfo = beginAtomInfo(i); atomInfo; atomInfo = nextAtomInfo(i)) { |
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delete atomInfo; |
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} |
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data.clear(); |
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} |
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|
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void addAtomInfo(AtomInfo* info) {data.push_back(info);} |
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|
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void clearAllAtomInfo(); |
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AtomInfo* beginAtomInfo(vector<AtomInfo*>::iterator& i){ |
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|
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AtomInfo* beginAtomInfo(std::vector<AtomInfo*>::iterator& i){ |
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i = data.begin(); |
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return i != data.end()? *i : NULL; |
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} |
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AtomInfo* nextAtomInfo(vector<AtomInfo*>::iterator& i){ |
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> |
|
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AtomInfo* nextAtomInfo(std::vector<AtomInfo*>::iterator& i){ |
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++i; |
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return i != data.end()? *i: NULL; |
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} |
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vector<AtomInfo*> getData() {return data;} |
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> |
|
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std::vector<AtomInfo*> getData() {return data;} |
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|
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int getSize() {return data.size();} |
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|
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protected: |
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vector<AtomInfo*> data; |
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}; |
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|
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std::vector<AtomInfo*> data; |
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}; |
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|
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|
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} |
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#endif //VISITOR_ATOMDATA_HPP |
