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1 | < | #ifndef _ZCONSREADER_H_ |
2 | < | #define _ZCONSREADER_H_ |
1 | > | /* |
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 | > | * 1. Acknowledgement of the program authors must be made in any |
10 | > | * publication of scientific results based in part on use of the |
11 | > | * program. An acceptable form of acknowledgement is citation of |
12 | > | * the article in which the program was described (Matthew |
13 | > | * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
14 | > | * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
15 | > | * Parallel Simulation Engine for Molecular Dynamics," |
16 | > | * J. Comput. Chem. 26, pp. 252-271 (2005)) |
17 | > | * |
18 | > | * 2. Redistributions of source code must retain the above copyright |
19 | > | * notice, this list of conditions and the following disclaimer. |
20 | > | * |
21 | > | * 3. Redistributions in binary form must reproduce the above copyright |
22 | > | * notice, this list of conditions and the following disclaimer in the |
23 | > | * documentation and/or other materials provided with the |
24 | > | * distribution. |
25 | > | * |
26 | > | * This software is provided "AS IS," without a warranty of any |
27 | > | * kind. All express or implied conditions, representations and |
28 | > | * warranties, including any implied warranty of merchantability, |
29 | > | * fitness for a particular purpose or non-infringement, are hereby |
30 | > | * excluded. The University of Notre Dame and its licensors shall not |
31 | > | * be liable for any damages suffered by licensee as a result of |
32 | > | * using, modifying or distributing the software or its |
33 | > | * derivatives. In no event will the University of Notre Dame or its |
34 | > | * licensors be liable for any lost revenue, profit or data, or for |
35 | > | * direct, indirect, special, consequential, incidental or punitive |
36 | > | * damages, however caused and regardless of the theory of liability, |
37 | > | * arising out of the use of or inability to use software, even if the |
38 | > | * University of Notre Dame has been advised of the possibility of |
39 | > | * such damages. |
40 | > | */ |
41 | > | |
42 | > | #ifndef IO_ZCONSREADER_HPP |
43 | > | #define IO_ZCONSREADER_HPP |
44 | ||
45 | #include <fstream> | |
46 | #include <string> | |
47 | #include <vector> | |
48 | < | |
49 | < | #include "Integrator.hpp" |
50 | < | #include "SimInfo.hpp" |
51 | < | |
52 | < | using namespace std; |
53 | < | |
54 | < | class ZConsReader{ |
48 | > | #include "brains/SimInfo.hpp" |
49 | > | #include "constraints/ZconsStruct.hpp" |
50 | > | namespace oopse { |
51 | > | |
52 | > | |
53 | > | /** |
54 | > | * @class ZConsReader |
55 | > | * @todo document |
56 | > | */ |
57 | > | class ZConsReader{ |
58 | public: | |
59 | ||
60 | ZConsReader(SimInfo* info); | |
17 | – | ZConsReader(const string& filename); |
61 | ~ZConsReader(); | |
62 | ||
20 | – | void readHeader(); |
63 | void readNextFrame(); | |
64 | bool hasNextFrame(); | |
65 | < | int getNumZMol(); |
66 | < | vector<int> getZConsIndex(); |
67 | < | vector<double> getZConsPos(); |
68 | < | //vector<double> getKRatio(); |
65 | > | int getNZMols() {return allZmols_.size();} |
66 | > | int getNFixedZmols() {return fixedZmolData_.size();} |
67 | > | const std::vector<ZconsData>& getFixedZMolData() {return fixedZmolData_; } |
68 | > | double getCurTime() {return curTime_; } |
69 | ||
28 | – | vector<double> getCurZPos(); |
29 | – | vector<double> getCurFZ(); |
30 | – | double getCurTime(); |
31 | – | |
70 | private: | |
71 | < | ifstream* istream; |
72 | < | SimInfo* info; |
73 | < | string zconsFileName; |
74 | < | |
75 | < | int nZMol; |
76 | < | vector<int> index; |
77 | < | vector<double> zconsPos; |
78 | < | //vector<double> kRatio; |
79 | < | |
80 | < | double curTime; |
43 | < | vector<double> curFZ; |
44 | < | vector<double> curZPos; |
45 | < | |
46 | < | }; |
47 | < | |
71 | > | |
72 | > | std::ifstream istream_; |
73 | > | SimInfo* info_; |
74 | > | std::vector<int> allZmols_; |
75 | > | double curTime_; |
76 | > | std::vector<ZconsData> fixedZmolData_; |
77 | > | const static int MAXBUFFERSIZE = 2000; |
78 | > | }; |
79 | > | |
80 | > | } |
81 | #endif |
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