massconvert.h

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/* massconvert.h : Simple mass-mole input conversion 
 * Copyright (C) 2020  Daniel Haley
 * 
 * This program 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 3 of the License, or
 * (at your option) any later version.
 * 
 * This program 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 this program.  If not, see <http://www.gnu.org/licenses/>.
 */

#include <map>
#include <vector>

namespace AtomProbe
{


enum
{
    COMPPARSE_BAD_INPUT_FORMAT=1, //could not parse input format
    COMPPARSE_BAD_COMP_VALUE, //could not parse composition data
    COMPPARSE_BAD_BAL_USAGE, // "bal" tag used more than once
    COMPPARSE_BAD_SYMBOL, // Atomic symbol not understood
    COMPPARSE_DUPLICATE_SYMBOL, // Atomic symbol used more than once 
    COMPPARSE_BAD_TOTAL_COMP, //Negative balance required to match total
};


unsigned int parseCompositionData(const std::vector<std::string> &s, 
    const AbundanceData &atomTable, std::map<unsigned int, double> &atomData);


void convertMolToMass( const AbundanceData &atomTable,
    const std::map<unsigned int, double> &compositionMols,
    std::map<unsigned int, double> &compositionMass);



void convertMassToMol( const AbundanceData &atomTable,
        const std::map<unsigned int, double> &compositionMass,
        std::map<unsigned int, double> &compositionMols);

#ifdef DEBUG
bool testMassMolConversion();
#endif

}