/*
* 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 .
*/
/** \file parsing.cpp
*
* Declarations of various class functions for the parsing of value files.
*
*/
// ======================================= INCLUDES ==========================================
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include
#include
#include "CodePatterns/Log.hpp"
#include "Helpers/defs.hpp"
#include "Fragmentation/helpers.hpp"
// ======================================= FUNCTIONS ==========================================
/** Test if given filename can be opened.
* \param filename name of file
* \param test true - no error message, false - print error
* \return given file exists
*/
bool FilePresent(const char *filename, bool test)
{
std::ifstream input;
input.open(filename, ios::in);
if (input.fail()) {
if (!test)
LOG(0, endl << "FilePresent: Unable to open " << filename << ", is the directory correct?");
return false;
}
input.close();
return true;
};
/** Test the given parameters.
* \param argc argument count
* \param **argv arguments array
* \return given inputdir is valid
*/
bool TestParams(int argc, char **argv)
{
std::ifstream input;
stringstream line;
line << argv[1] << FRAGMENTPREFIX << KEYSETFILE;
return FilePresent(line.str().c_str(), false);
};
/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
* \param FragmentNumber total number of fragments to determine necessary number of digits
* \param digits number to create with 0 prefixed
* \return allocated(!) char array with number in digits, ten base.
*/
char *FixedDigitNumber(const int FragmentNumber, const int digits)
{
char *returnstring;
int number = FragmentNumber;
int order = 0;
while (number != 0) { // determine number of digits needed
number = (int)floor(((double)number / 10.));
order++;
//LOG(0, "Number is " << number << ", order is " << order << ".");
}
// allocate string
returnstring = new char[order + 2];
// terminate and fill string array from end backward
returnstring[order] = '\0';
number = digits;
for (int i=order;i--;) {
returnstring[i] = '0' + (char)(number % 10);
number = (int)floor(((double)number / 10.));
}
//LOG(0, returnstring);
return returnstring;
};