| 1 |
< |
#ifndef __ZCONSWRITER_H__ |
| 2 |
< |
#define __ZCONSWRITER_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_ZCONSWRITER_HPP |
| 43 |
> |
#define IO_ZCONSWRITER_HPP |
| 44 |
|
|
| 45 |
|
#define _LARGEFILE_SOURCE64 |
| 46 |
|
# ifndef _FILE_OFFSET_BITS |
| 49 |
|
|
| 50 |
|
#include <iostream> |
| 51 |
|
#include <fstream> |
| 52 |
+ |
#include <string> |
| 53 |
|
|
| 54 |
< |
#include "constraints/ZconsData.hpp" |
| 54 |
> |
#include "brains/SimInfo.hpp" |
| 55 |
> |
#include "constraints/ZconsStruct.hpp" |
| 56 |
|
|
| 57 |
|
#ifdef IS_MPI |
| 58 |
|
#include <mpi.h> |
| 16 |
– |
#include "brains/mpiSimulation.hpp" |
| 59 |
|
#endif |
| 60 |
|
|
| 61 |
< |
using namespace std; |
| 20 |
< |
using namespace oopse; |
| 61 |
> |
namespace oopse { |
| 62 |
|
|
| 63 |
< |
class ZConsWriter { |
| 63 |
> |
class ZConsWriter { |
| 64 |
|
|
| 65 |
< |
public: |
| 66 |
< |
ZConsWriter(const char* filename, vector<ZConsParaItem>* thePara); |
| 67 |
< |
~ZConsWriter(); |
| 27 |
< |
|
| 28 |
< |
void writeFZ(double time, int num, int* index, double* fz, double* curZPos, double* zpos); |
| 29 |
< |
|
| 30 |
< |
private: |
| 31 |
< |
void writeZPos(); |
| 32 |
< |
ofstream output; |
| 33 |
< |
vector<ZConsParaItem>* parameters; |
| 34 |
< |
}; |
| 65 |
> |
public: |
| 66 |
> |
ZConsWriter(SimInfo* info, const std::string& filename); |
| 67 |
> |
~ZConsWriter(); |
| 68 |
|
|
| 69 |
+ |
void writeFZ(const std::list<ZconstraintMol>& fixedZmols); |
| 70 |
+ |
|
| 71 |
+ |
private: |
| 72 |
+ |
void writeZPos(); |
| 73 |
+ |
|
| 74 |
+ |
SimInfo* info_; |
| 75 |
+ |
std::ofstream output_; |
| 76 |
+ |
|
| 77 |
+ |
}; |
| 78 |
+ |
|
| 79 |
+ |
} |
| 80 |
|
#endif |
