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potentialenergyhist.h

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00001 /***************************************************************************************************
00002 *****           Copyright (C) 2005  John Schneiderman <JohnMS@member.fsf.org>                  *****
00003 *****                                                                                          *****
00004 *****           This program is free software; you can redistribute it and/or modify           *****
00005 *****           it under the terms of the GNU General Public License as published by           *****
00006 *****           the Free Software Foundation; either version 2 of the License, or              *****
00007 *****           (at your option) any later version.                                            *****
00008 *****                                                                                          *****
00009 *****           This program is distributed in the hope that it will be useful,                *****
00010 *****           but WITHOUT ANY WARRANTY; without even the implied warranty of                 *****
00011 *****           MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the                  *****
00012 *****           GNU General Public License for more details.                                   *****
00013 *****                                                                                          *****
00014 *****           You should have received a copy of the GNU General Public License              *****
00015 *****           along with this program; if not, write to the Free Software                    *****
00016 *****           Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301  USA     *****
00017 ***************************************************************************************************/
00018 #ifndef PEHIST_H
00019 #define PEHIST_H
00020 #include "basehistogram.h"
00021 
00022 #include <string>
00023 using std::string;
00024 
00025 class ConfigurationDatabase;
00026 class Cluster;
00027 
00033 class PotentialEnergyHistogram: public BaseHistogram
00034 {
00035 public:
00040     PotentialEnergyHistogram(const ConfigurationDatabase &conf);
00045     virtual void acquire(const Cluster& cluster);
00051     virtual void write(int numAtoms, string base_name);
00052 };
00053 #endif // PEHIST_H

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