source: src/Fragmentation/helpers.cpp@ b3bd7d

/*
 * 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 <http://www.gnu.org/licenses/>.
 */

/** \file parsing.cpp
 *
 * Declarations of various class functions for the parsing of value files.
 *
 */

// ======================================= INCLUDES ==========================================

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

//#include "CodePatterns/MemDebug.hpp"

#include <fstream>
#include <cmath>

#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;
};