molresponse::write_test_input Struct Reference

will write a test input and remove it from disk upon destruction More...

#include <write_test_input.h>

Collaboration diagram for molresponse::write_test_input:

Public Member Functions
	write_test_input ()
	write_test_input (const CalculationParameters &param, const std::string &filename, std::string mol_path)
	~write_test_input ()
std::string	filename () const

Static Public Member Functions
static std::ostream &	write_molecule_to_test_input (std::string mol_path, std::ostream &of)
static std::ostream &	write_to_test_input (const std::string &groupname, const QCCalculationParametersBase *param, std::ostream &of)

Public Attributes
double	eprec = 1.e-4
std::string	filename_
bool	keepfile = true
std::string	molecule_path

Detailed Description

will write a test input and remove it from disk upon destruction

Constructor & Destructor Documentation

write_test_input() [1/2]

molresponse::write_test_input::write_test_input ( )

inline

write_test_input() [2/2]

molresponse::write_test_input::write_test_input ( const CalculationParameters &  param, const std::string &  filename, std::string  mol_path  )

inlineexplicit

References filename_, molecule_path, param, write_molecule_to_test_input(), and write_to_test_input().

~write_test_input()

molresponse::write_test_input::~write_test_input ( )

inline

References filename_, and keepfile.

Member Function Documentation

filename()

std::string molresponse::write_test_input::filename ( ) const

inline

References filename_.

write_molecule_to_test_input()

static std::ostream& molresponse::write_test_input::write_molecule_to_test_input ( std::string  mol_path, std::ostream &  of  )

inlinestatic

Referenced by write_test_input().

write_to_test_input()

static std::ostream& molresponse::write_test_input::write_to_test_input ( const std::string &  groupname, const QCCalculationParametersBase *  param, std::ostream &  of  )

inlinestatic

References param.

Referenced by write_test_input().

Member Data Documentation

eprec

double molresponse::write_test_input::eprec = 1.e-4

filename_

std::string molresponse::write_test_input::filename_

Referenced by write_test_input(), ~write_test_input(), and filename().

keepfile

bool molresponse::write_test_input::keepfile = true

Referenced by ~write_test_input().

molecule_path

std::string molresponse::write_test_input::molecule_path

Referenced by write_test_input().

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The documentation for this struct was generated from the following file:

• apps/molresponse/testing/write_test_input.h