/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* Values.cpp
*
* Created on: Feb 10, 2011
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include "CodePatterns/Assert.hpp"
#include
#include
#include "Box.hpp"
#include "LinearAlgebra/BoxVector.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "Values.hpp"
static const Vector parseAsVector(const std::string &_string)
{
Vector temp;
// dissect by ","
typedef boost::tokenizer > tokenizer;
boost::char_separator value_separator(",)(");
bool status = true;
tokenizer tokens(_string, value_separator);
if (!_string.empty()) {
tokenizer::iterator tok_iter = tokens.begin();
for (size_t i=0;i(*(tok_iter++));
}
}
if (!status)
temp.Zero();
return temp;
}
Vector VectorValue::toVector() const
{
Vector returnVector = parseAsVector(vectorstring);
return returnVector;
}
BoxVector VectorValue::toBoxVector(Box &_box) const
{
BoxVector returnVector;
static_cast(returnVector) = parseAsVector(vectorstring); // under its hood it's still a Vector
ASSERT(_box.isValid(returnVector),
"VectorValue::toBoxVector() - vector "+toString(toVector())+" does not lie within box "+toString(_box)+".");
return returnVector;
}
RealSpaceMatrix RealSpaceMatrixValue::toRealSpaceMatrix() const
{
RealSpaceMatrix returnMatrix(ReturnFullMatrixforSymmetric(matrix));
return returnMatrix;
}