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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: uhligCavFreeEnergyProcessor.C,v 1.11 2002/12/16 12:30:37 amoll Exp $
#include <BALL/SOLVATION/uhligCavFreeEnergyProcessor.h>
#include <BALL/STRUCTURE/numericalSAS.h>
using std::endl;
namespace BALL
{
const char* UhligCavFreeEnergyProcessor::Option::VERBOSITY = "verbosity";
const char* UhligCavFreeEnergyProcessor::Option::PROBE_RADIUS
= "probe_radius";
const char* UhligCavFreeEnergyProcessor::Option::SURFACE_TENSION
= "surface_tension";
const char* UhligCavFreeEnergyProcessor::Option::CONSTANT = "constant";
const int UhligCavFreeEnergyProcessor::Default::VERBOSITY = 0;
const float UhligCavFreeEnergyProcessor::Default::PROBE_RADIUS = 1.385;
const float UhligCavFreeEnergyProcessor::Default::SURFACE_TENSION
= 22.63544;
const float UhligCavFreeEnergyProcessor::Default::CONSTANT
= 3854.606;
UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor()
: EnergyProcessor()
{
setDefaultOptions();
valid_ = true;
}
UhligCavFreeEnergyProcessor::UhligCavFreeEnergyProcessor
(const UhligCavFreeEnergyProcessor& proc)
: EnergyProcessor(proc)
{
}
UhligCavFreeEnergyProcessor::~UhligCavFreeEnergyProcessor()
{
clear();
valid_ = false;
}
void UhligCavFreeEnergyProcessor::clear()
{
EnergyProcessor::clear();
setDefaultOptions();
valid_ = true;
}
const UhligCavFreeEnergyProcessor& UhligCavFreeEnergyProcessor::operator = (const UhligCavFreeEnergyProcessor& proc)
{
valid_=proc.valid_;
energy_=proc.energy_;
fragment_=proc.fragment_;
return *this;
}
bool UhligCavFreeEnergyProcessor::operator == (const UhligCavFreeEnergyProcessor& proc) const
{
bool result;
if ((fragment_ == 0) && (proc.fragment_ == 0))
{
result = ((energy_ == proc.energy_) && (valid_ == proc.valid_));
}
else
{
if ((fragment_ == 0) || (proc.fragment_ == 0))
{
result = false;
}
else
{
result = ((*fragment_ == *proc.fragment_) && (energy_ == proc.energy_) && (valid_ == proc.valid_));
}
}
return result;
}
bool UhligCavFreeEnergyProcessor::finish()
{
// first check for user settings
// for now, there is nothing to report
int verbosity = (int) options.getInteger(Option::VERBOSITY);
// the solvent radius [ A ]
double solvent_radius = options.getReal(Option::PROBE_RADIUS);
// the surface tension [ J/mol/A^2 ]
double gamma = options.getReal(Option::SURFACE_TENSION);
// an additive constant [ J/mol ]
double C = options.getReal(Option::CONSTANT);
NumericalSAS sas_computer;
sas_computer.options[NumericalSAS::Option::PROBE_RADIUS ] = solvent_radius;
sas_computer.options[NumericalSAS::Option::COMPUTE_VOLUME] = false;
sas_computer(*fragment_);
double A = sas_computer.getTotalArea();
if (verbosity > 0)
{
Log.info() << "Uhlig parameters and calculated values:" << endl
<< "solvent radius: " << solvent_radius << endl
<< "surface tension: " << gamma << endl
<< "constant: " << C << endl
<< "SAS area: " << A << endl;
}
// return energy in units of kJ/mol
energy_ = (gamma * A + C)/1000;
return 1;
}
void UhligCavFreeEnergyProcessor::setDefaultOptions()
{
options.setDefaultInteger(Option::VERBOSITY, Default::VERBOSITY);
options.setDefaultReal(Option::PROBE_RADIUS, Default::PROBE_RADIUS);
options.setDefaultReal(Option::SURFACE_TENSION, Default::SURFACE_TENSION);
options.setDefaultReal(Option::CONSTANT, Default::CONSTANT);
}
} // namespace BALL
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