znumber.h

// -*-c++-*-
#ifndef STORMM_ZNUMBER_H
#define STORMM_ZNUMBER_H
 
#include <vector>
#include "copyright.h"
#include "Constants/behavior.h"
#include "DataTypes/stormm_vector_types.h"
 
namespace stormm {
namespace chemistry {
 
using constants::ExceptionResponse;
using constants::CaseSensitivity;

std::vector<int> massToZNumber(const std::vector<double> &masses);

double zNumberToNaturalMass(int z);

char2 zNumberToSymbol(const int atomic_number);
std::vector<char2> zNumberToSymbol(const std::vector<int> &atomic_numbers);

std::vector<int> symbolToZNumber(const std::vector<char2> &atomic_symbols,
                                 CaseSensitivity capitalization = CaseSensitivity::YES,
                                 ExceptionResponse policy = ExceptionResponse::WARN);
 
std::vector<int> symbolToZNumber(const std::vector<char4> &atomic_symbols,
                                 CaseSensitivity capitalization = CaseSensitivity::YES,
                                 ExceptionResponse policy = ExceptionResponse::WARN);
 
} // namespace chemistry
} // namespace stormm
 
#endif