MS2_General Struct Reference

general data for ms2 structure (geometry) More...

#include <ms2data_struct.h>

Public Attributes
MS2_Ref	RefVal
	reference values
int	SymmOpt
	symmetry ( see MS2SymmOpt )
int	OutOpt
	output type ( see MS2OutOpt )
int	AutoInpFileName
	(0,1) automatic output file name [.inp] based on ms2 file name
std::string	InpFileName
	output [*.inp] file name

Detailed Description

general data for ms2 structure (geometry)

Definition at line 310 of file ms2data_struct.h.

Member Data Documentation

AutoInpFileName

int MS2_General::AutoInpFileName

(0,1) automatic output file name [.inp] based on ms2 file name

Definition at line 315 of file ms2data_struct.h.

Referenced by MS2_Data::Read(), MS2_Data::SetDefaults(), and MS2_Data::WriteGeneral().

InpFileName

std::string MS2_General::InpFileName

output [*.inp] file name

Definition at line 316 of file ms2data_struct.h.

Referenced by MS2_Data::ClearGeneral(), MS2_Data::Read(), MS2_Data::SetDefaults(), and MS2_Data::WriteGeneral().

OutOpt

int MS2_General::OutOpt

output type ( see MS2OutOpt )

Definition at line 314 of file ms2data_struct.h.

Referenced by MS2_Data::ClearGeneral(), MS2_Data::Read(), MS2_Data::SetDefaults(), and MS2_Data::WriteGeneral().

RefVal

MS2_Ref MS2_General::RefVal

reference values

Definition at line 312 of file ms2data_struct.h.

Referenced by MS2_Data::ClearGeneral(), MS2_Data::Read(), MS2_Data::SetDefaults(), and MS2_Data::WriteGeneral().

SymmOpt

int MS2_General::SymmOpt

symmetry ( see MS2SymmOpt )

Definition at line 313 of file ms2data_struct.h.

Referenced by MS2_Data::ClearGeneral(), MS2_Data::Read(), MS2_Data::SetDefaults(), and MS2_Data::WriteGeneral().

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

• ms2data_struct.h