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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/NMR/shiftModel.h>
#include <BALL/CONCEPT/factory.h>
#include <BALL/FORMAT/parameterSection.h>
#include <BALL/NMR/johnsonBoveyShiftProcessor.h>
#include <BALL/NMR/haighMallionShiftProcessor.h>
#include <BALL/NMR/EFShiftProcessor.h>
#include <BALL/NMR/anisotropyShiftProcessor.h>
#include <BALL/NMR/randomCoilShiftProcessor.h>
#include <BALL/NMR/HBondShiftProcessor.h>
#include <BALL/NMR/empiricalHSShiftProcessor.h>
using namespace std;
namespace BALL
{
const char* ShiftModel::MODULE_LIST_SECTION = "ShiftModules";
ShiftModel::ShiftModel()
: ShiftModule(),
parameters_(),
modules_(),
valid_(false)
{
registerStandardModules_();
}
ShiftModel::ShiftModel(const String& filename)
: ShiftModule(),
parameters_(filename),
modules_(),
registered_modules_(),
valid_(false)
{
registerStandardModules_();
init_();
}
ShiftModel::ShiftModel(const ShiftModel& model)
: ShiftModule(),
parameters_(model.parameters_),
modules_(),
registered_modules_(model.registered_modules_),
valid_(false)
{
init_();
}
void ShiftModel::clear()
{
// model is invalid
valid_ = false;
// delete modules
ModuleList::iterator it = modules_.begin();
for (; it != modules_.end(); ++it)
{
delete *it;
}
modules_.clear();
// reset the list of registerd modules
registered_modules_.clear();
registerStandardModules_();
// clear parameters
parameters_.clear();
// clear options
options.clear();
}
ShiftModel::~ShiftModel()
{
clear();
}
Parameters& ShiftModel::getParameters()
{
return parameters_;
}
ShiftModel::ModuleList& ShiftModel::getModuleList()
{
return modules_;
}
void ShiftModel::setFilename(const String& filename)
{
// set the parameter filename
parameters_.setFilename(filename);
// ...and initialize!
init_();
}
const String& ShiftModel::getFilename() const
{
return parameters_.getFilename();
}
bool ShiftModel::isValid() const
{
return valid_;
}
const ShiftModel& ShiftModel::operator = (const ShiftModel& model)
{
// clear the old contents
clear();
// copy the parameters and options
parameters_ = model.parameters_;
options = model.options;
// copy the registered modules
registered_modules_ = model.registered_modules_;
// and try to set up the same model
init_();
return *this;
}
const ShiftModel& ShiftModel::operator = (const String& filename)
{
// clear the old contents,
clear();
// read the parameters, and initialize
setFilename(filename);
return *this;
}
bool ShiftModel::init_()
{
// inivalidate object
valid_ = false;
parameters_.init();
if (parameters_.isValid() && parameters_.getParameterFile().hasSection(MODULE_LIST_SECTION))
{
ParameterSection module_section;
module_section.extractSection(parameters_, MODULE_LIST_SECTION);
if (module_section.hasVariable("name"))
{
// the section contains the columns "name" and "type", let's construct
// the corresponding modules
Position name_col = module_section.getColumnIndex("name");
for (Position i = 0; i < module_section.getNumberOfKeys(); i++)
{
String type = module_section.getKey(i);
String name = module_section.getValue(i, name_col);
if (registered_modules_.has(type))
{
// call the corresponding create method to construct the ShiftModule
ShiftModule* module = createModule_(type, name);
// and insert the pointer into the module list
modules_.push_back(module);
}
else
{
// complain!
Log.error() << "ShiftModel::init_: could not create module of type "
<< type << " for module " << name << " for shift model "
<< parameters_.getFilename() << ". Please use the registerModule method"
<< " to associate a create method for this module type!"
<< std::endl;
}
}
}
valid_ = true;
}
// return the current state
return valid_;
}
bool ShiftModel::isRegistered(const String& name) const
{
return registered_modules_.has(name);
}
void ShiftModel::registerModule(const String& name, CreateMethod create_method)
{
// check that we did not get something strange
if (create_method == 0)
{
throw Exception::NullPointer(__FILE__, __LINE__);
}
// insert the module into the map
registered_modules_[name] = create_method;
}
void ShiftModel::unregisterModule(const String& name)
{
registered_modules_.erase(name);
}
ShiftModule* ShiftModel::createModule_(const String& type, const String& name) const
{
ShiftModule* module = 0;
if (registered_modules_.has(type))
{
// if the name is registered, call the
// corresponding create method from the hash map
module = (ShiftModule*)(registered_modules_[type])();
if (module != 0)
{
// If we constructed a module, set its name and the parameters,
// then initialize the shift module.
module->setParameters(const_cast<Parameters&>(parameters_));
module->setName(name);
module->init();
}
}
return module;
}
void ShiftModel::registerStandardModules_()
{
registerModule("JohnsonBovey", Factory<JohnsonBoveyShiftProcessor>::createVoid);
registerModule("HaighMallion", Factory<HaighMallionShiftProcessor>::createVoid);
registerModule("ElectricField", Factory<EFShiftProcessor>::createVoid);
registerModule("Anisotropy", Factory<AnisotropyShiftProcessor>::createVoid);
registerModule("RandomCoil", Factory<RandomCoilShiftProcessor>::createVoid);
registerModule("HBond", Factory<HBondShiftProcessor>::createVoid);
registerModule("EmpiricalShiftHyperSurfaces", Factory<EmpiricalHSShiftProcessor>::createVoid);
}
Processor::Result ShiftModel::operator () (Composite& composite)
{
// Clear previsously assigned shifts and...
Atom* atom = dynamic_cast<Atom*>(&composite);
if (atom != 0)
{
atom->clearProperty(ShiftModule::PROPERTY__SHIFT);
}
// ...call operator () for every module.
Processor::Result result = Processor::CONTINUE;
ModuleList::iterator it = modules_.begin();
for (; it != modules_.end(); ++it)
{
// abort if any of the modules returns Processor::ABORT
result = (*it)->operator () (composite);
if (result == Processor::ABORT)
{
break;
}
}
return result;
}
bool ShiftModel::start()
{
ModuleList::iterator it = modules_.begin();
for (; it != modules_.end(); ++it)
{
if (!(*it)->start()) return false;
}
return true;
}
bool ShiftModel::finish()
{
ModuleList::iterator it = modules_.begin();
for (; it != modules_.end(); ++it)
{
if (!(*it)->finish()) return false;
}
return true;
}
}
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