amber_prmtop_util.h

// -*-c++-*-
#ifndef STORMM_AMBER_PMRTOP_UTIL_H
#define STORMM_AMBER_PMRTOP_UTIL_H
 
#include "copyright.h"
#include "Parsing/citation.h"
#include "Parsing/textfile.h"
#include "Parsing/polynumeric.h"
#include "atomgraph_enumerators.h"
 
namespace stormm {
namespace topology {
 
using parse::Citation;
using parse::TextFile;
using parse::PolyNumeric;
using parse::NumberFormat;

constexpr double amber_charge_scaling = 18.2223;
constexpr double inv_amber_charge_scaling = 1.0 / amber_charge_scaling;

constexpr double default_hydrogen_bond_cutoff = 3.0;
  
int4 parseLineFormat(const std::string &fmt_in, const std::string &file_name, const int line_idx);

int scanToFlag(const TextFile &tf, const char* flag, std::vector<int4>* detected_format,
               TopologyRequirement needed = TopologyRequirement::ESSENTIAL, int start_line = 0);

std::vector<Citation> readForceFieldReferences(const TextFile &tf, const int lstart);

std::vector<PolyNumeric> amberPrmtopData(const TextFile &tf, int start_line, NumberFormat cform,
                                         int count_per_line, int width, int required_count,
                                         int possible_count = -1);

std::vector<int> iAmberPrmtopData(const TextFile &tf, int start_line, int count_per_line,
                                  int width, int required_count, int possible_count = -1);

std::vector<double> dAmberPrmtopData(const TextFile &tf, int start_line, int count_per_line,
                                     int width, int required_count, int possible_count = -1);

std::vector<double> eAmberPrmtopData(const TextFile &tf, int start_line, int count_per_line,
                                     int width, int required_count, int possible_count = -1);

std::vector<char4> c4AmberPrmtopData(const TextFile &tf, int start_line, int count_per_line,
                                     int required_count, int possible_count = -1);
 
} // namespace topology
} // namespace stormm
 
#endif