00001 // -*- Mode: C++; tab-width: 2; -*- 00002 // vi: set ts=2: 00003 // 00004 // $Id: PCMCavFreeEnergyProcessor.h,v 1.18 2005/12/23 17:01:59 amoll Exp $ 00005 // 00006 00007 #ifndef BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H 00008 #define BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_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 PCMCavFreeEnergyProcessor 00033 : public EnergyProcessor 00034 { 00035 00036 public: 00037 00042 struct BALL_EXPORT Option 00043 { 00049 static const char* VERBOSITY; 00050 00057 static const char* SOLVENT_NUMBER_DENSITY; 00058 00065 static const char* ABSOLUTE_TEMPERATURE; 00066 00074 static const char* PROBE_RADIUS; 00075 }; 00076 00081 struct BALL_EXPORT Default 00082 { 00086 static const int VERBOSITY; 00087 00093 static const float SOLVENT_NUMBER_DENSITY; 00094 00099 static const float ABSOLUTE_TEMPERATURE; 00100 00106 static const float PROBE_RADIUS; 00107 }; 00108 00112 00115 PCMCavFreeEnergyProcessor(); 00116 00119 PCMCavFreeEnergyProcessor(const PCMCavFreeEnergyProcessor& proc); 00120 00123 virtual ~PCMCavFreeEnergyProcessor(); 00124 00126 00129 00132 const PCMCavFreeEnergyProcessor& operator = (const PCMCavFreeEnergyProcessor& proc); 00133 00136 virtual void clear(); 00137 00139 00142 00145 bool operator == (const PCMCavFreeEnergyProcessor& proc) const; 00146 00148 00151 00154 virtual bool finish(); 00155 00157 00160 00163 Options options; 00164 00166 00167 }; 00168 00169 } 00170 00171 #endif // BALL_SOLVATION_PCMCAVFREEENERGYPROCESSOR_H