Description

The configuration describing a virtual site.

Public Member Functions
	VirtualSiteConfiguration (const std::string &type, bool planar, int nhyd, const std::string &nextheavy, const std::string &dummy)
	Explicit constructor. More...

Public Attributes
std::string	atomtype
	Type for the XH3/XH2 atom.

bool	isplanar = false
	Is the configuration planar? More...

int	nHydrogens
	cnumber of connected hydrogens.

std::string	nextHeavyType
	Type for the heavy atom bonded to XH2/XH3.

std::string	dummyMass
	The type of MNH* or MCH3* dummy mass to use.

Constructor & Destructor Documentation

VirtualSiteConfiguration::VirtualSiteConfiguration	(	const std::string &	type,
		bool	planar,
		int	nhyd,
		const std::string &	nextheavy,
		const std::string &	dummy
	)

inlineexplicit

Explicit constructor.

Parameters

[in]	type	Atomtype for vsite configuration.
[in]	planar	Is the input conf planar.
[in]	nhyd	How many hydrogens are in the configuration.
[in]	nextheavy	Type of bonded heavy atom.
[in]	dummy	What kind of dummy is used in the vsite.

bool VirtualSiteConfiguration::isplanar = false

Is the configuration planar?

If true, the atomtype above and the three connected ones are in a planar geometry. The two next entries are undefined in that case.

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