00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 // $Id: reissCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:02:00 amoll Exp $ 00005 // 00006 00007 #ifndef BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H 00008 #define BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H 00009 00010 #ifndef BALL_COMMON_H 00011 # include <BALL/common.h> 00012 #endif 00013 00014 #ifndef BALL_ENERGY_ENERGYPROCESSOR_H 00015 # include <BALL/ENERGY/energyProcessor.h> 00016 #endif 00017 00018 #ifndef BALL_DATATYPE_OPTIONS_H 00019 # include <BALL/DATATYPE/options.h> 00020 #endif 00021 00022 namespace BALL 00023 { 00033 class BALL_EXPORT ReissCavFreeEnergyProcessor 00034 : public EnergyProcessor 00035 { 00036 00037 public: 00038 00043 struct Option 00044 { 00050 static const char* VERBOSITY; 00051 00058 static const char* SOLVENT_NUMBER_DENSITY; 00059 00067 static const char* PRESSURE; 00068 00075 static const char* ABSOLUTE_TEMPERATURE; 00076 00084 static const char* PROBE_RADIUS; 00085 }; 00086 00091 struct Default 00092 { 00096 static const int VERBOSITY; 00097 00103 static const float SOLVENT_NUMBER_DENSITY; 00104 00109 static const float PRESSURE; 00110 00115 static const float ABSOLUTE_TEMPERATURE; 00116 00122 static const float PROBE_RADIUS; 00123 }; 00124 00125 00129 00132 ReissCavFreeEnergyProcessor(); 00133 00136 ReissCavFreeEnergyProcessor(const ReissCavFreeEnergyProcessor& proc); 00137 00140 virtual ~ReissCavFreeEnergyProcessor(); 00141 00143 00146 00149 const ReissCavFreeEnergyProcessor& operator = 00150 (const ReissCavFreeEnergyProcessor& proc); 00151 00154 virtual void clear(); 00155 00157 00160 00163 bool operator == (const ReissCavFreeEnergyProcessor& proc) const; 00164 00166 00169 00172 virtual bool finish(); 00173 00175 00178 00181 Options options; 00182 00184 00185 private: 00186 00187 void setDefaultOptions(); 00188 00189 }; 00190 00191 } 00192 00193 #endif // BALL_SOLVATION_REISSCAVFREEENERGYPROCESSOR_H