mentity.h File Reference

#include <vector>
#include <string>
#include <iostream>
#include <fstream>
#include <sstream>
#include <algorithm>
#include <ctype.h>
#include <cmath>
#include <madness/misc/misc.h>

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Classes
class	Atom
struct	AtomicData
class	MolecularEntity

Macros
#define	MENTITY_H_

Functions
const AtomicData &	get_atomic_data (unsigned int atn)
std::ostream &	operator<< (std::ostream &s, const Atom &atom)
unsigned int	symbol_to_atomic_number (const std::string &symbol)

Macro Definition Documentation

MENTITY_H_

#define MENTITY_H_

Function Documentation

get_atomic_data()

const AtomicData & get_atomic_data

(

unsigned int

atn

)

References atomic_data, and NUMBER_OF_ATOMS_IN_TABLE.

Referenced by AtomicBasisSet::print(), AtomicBasisSet::print_all(), and AtomicBasisSet::print_anal().

operator<<()

std::ostream & operator<<	(	std::ostream &	s,
		const Atom &	atom
	)

References Atom::atomic_number, Atom::q, Atom::x, Atom::y, and Atom::z.

symbol_to_atomic_number()

unsigned int symbol_to_atomic_number

(

const std::string &

symbol

)

References atomic_data, madness::lowercase(), NUMBER_OF_ATOMS_IN_TABLE, and AtomicData::symbol_lowercase.

Referenced by MolecularEntity::read_file(), and AtomicBasisSet::read_file().