00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 // $Id: pierottiCavFreeEnergyProcessor.h,v 1.17 2005/12/23 17:02:00 amoll Exp $ 00005 // 00006 00007 #ifndef BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H 00008 #define BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_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 { 00032 class BALL_EXPORT PierottiCavFreeEnergyProcessor 00033 : public EnergyProcessor 00034 { 00035 00036 public: 00037 00042 struct Option 00043 { 00049 static const char* VERBOSITY; 00050 00057 static const char* SOLVENT_NUMBER_DENSITY; 00058 00066 static const char* PRESSURE; 00067 00074 static const char* ABSOLUTE_TEMPERATURE; 00075 00083 static const char* PROBE_RADIUS; 00084 }; 00085 00090 struct Default 00091 { 00095 static const int VERBOSITY; 00096 00102 static const float SOLVENT_NUMBER_DENSITY; 00103 00108 static const float PRESSURE; 00109 00114 static const float ABSOLUTE_TEMPERATURE; 00115 00121 static const float PROBE_RADIUS; 00122 }; 00123 00127 00130 PierottiCavFreeEnergyProcessor(); 00131 00134 PierottiCavFreeEnergyProcessor(const PierottiCavFreeEnergyProcessor& proc); 00135 00138 virtual ~PierottiCavFreeEnergyProcessor(); 00139 00141 00144 00147 const PierottiCavFreeEnergyProcessor& operator = (const PierottiCavFreeEnergyProcessor& proc); 00148 00151 virtual void clear(); 00152 00154 00157 00160 bool operator == (const PierottiCavFreeEnergyProcessor& proc) const; 00161 00163 00166 00169 virtual bool finish(); 00170 00172 00175 00178 Options options; 00179 00181 00182 private: 00183 00184 void setDefaultOptions(); 00185 00186 }; 00187 00188 } 00189 00190 #endif // BALL_SOLVATION_PIEROTTICAVFREEENERGYPROCESSOR_H