MADNESS  0.10.1
Classes | Macros | Functions
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 AtomicDataget_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)

◆ operator<<()

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

◆ symbol_to_atomic_number()

unsigned int symbol_to_atomic_number ( const std::string &  symbol)