data_utilities.cpp File Reference

#include <cstdlib>
#include <cstring>
#include <fstream>
#include <iostream>
#include <openbabel/babelconfig.h>
#include <openbabel/data_utilities.h>
#include <openbabel/mol.h>
#include <openbabel/generic.h>
#include <openbabel/locale.h>

Namespaces
	OpenBabel

Macros
#define	NEU   (sizeof(eu)/sizeof(eu[0]))

Functions
bool	extract_thermochemistry (OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE)

Detailed Description

Data related tools and utilities.

Macro Definition Documentation

NEU

#define NEU   (sizeof(eu)/sizeof(eu[0]))

Referenced by OpenBabel::extract_thermochemistry().