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VirtualSiteConfiguration Struct Reference


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 

Explicit constructor.

[in]typeAtomtype for vsite configuration.
[in]planarIs the input conf planar.
[in]nhydHow many hydrogens are in the configuration.
[in]nextheavyType of bonded heavy atom.
[in]dummyWhat kind of dummy is used in the vsite.

Member Data Documentation

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: