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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. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
| 15 |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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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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* 3. Redistributions in binary form must reproduce the above copyright |
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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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* 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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* |
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* hxy.hpp |
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* OOPSE-2.0 |
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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, 234107 (2008). |
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> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
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* [4] , Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). * |
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* Created by Xiuquan Sun on 05/09/06. |
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* @author Xiuquan Sun |
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* @version $Id: Hxy.hpp,v 1.1 2006-05-12 21:34:43 xsun Exp $ |
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* @version $Id$ |
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* |
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*/ |
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#ifndef APPLICATIONS_STATICPROPS_HXY_HPP |
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#define APPLICATIONS_STATICPROPS_HXY_HPP |
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|
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+ |
#include "config.h" |
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+ |
|
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#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
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+ |
|
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#ifdef HAVE_FFTW_H |
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#include <fftw.h> |
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#endif |
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+ |
|
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#ifdef HAVE_DFFTW_H |
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#include <dfftw.h> |
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#endif |
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|
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#ifdef HAVE_FFTW3_H |
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#include <fftw3.h> |
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#define c_re(c) ((c)[0]) |
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#define c_im(c) ((c)[1]) |
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#endif |
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#endif |
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|
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#include "applications/staticProps/RadialDistrFunc.hpp" |
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namespace oopse { |
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> |
namespace OpenMD { |
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|
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class Hxy : public StaticAnalyser { |
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|
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public: |
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public: |
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Hxy(SimInfo* info, const std::string& filename, const std::string& sele, int nbins_x, int nbins_y, int nrbins); |
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|
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virtual ~Hxy(); |
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int getnbins() { |
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return nbins; |
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return nbins_; |
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} |
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|
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int getnBinsX() { |
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return nBinsX_; |
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} |
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|
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> |
|
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int getnBinsY() { |
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return nBinsY_; |
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} |
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|
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> |
|
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virtual void process(); |
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|
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private: |
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private: |
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|
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virtual void printSpectrum(); |
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|
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|
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> |
|
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Snapshot* currentSnapshot_; |
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|
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> |
|
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int nProcessed_; |
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std::string selectionScript_; |
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SelectionEvaluator evaluator_; |
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SelectionManager seleMan_; |
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< |
|
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< |
double nBinsX_; |
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double nBinsY_; |
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int nbins; |
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double dfreq; |
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|
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< |
std::vector<double> gridZ_; |
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> |
|
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> |
int nBinsX_; |
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> |
int nBinsY_; |
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> |
int nbins_; |
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> |
RealType dfreq; |
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> |
|
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> |
std::vector<RealType> gridZ_; |
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std::vector<int> gridsample_; |
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std::vector< std::vector<double> > bin; |
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std::vector< std::vector<RealType> > bin; |
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std::vector< std::vector<int> > samples; |
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std::vector<double> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq; |
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std::vector<double> errbin_sum, errbin_sum_sq, errbin, errbin_sq; |
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> |
|
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> |
std::vector<RealType> sum_bin, sum_bin_sq, avg_bin, avg_bin_sq; |
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> |
std::vector<RealType> errbin_sum, errbin_sum_sq, errbin, errbin_sq; |
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> |
std::vector<RealType> mag, newmag; |
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> |
|
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}; |
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|
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} |
