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Rosetta
2020.50
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#include <LK_BallInfo.hh>
Public Member Functions | |
WaterBuilder (Vector const &water, conformation::Residue const &rsd, Size const atom1, Size const atom2, Size const atom3) | |
note that this number is re-defined in hbonds.cc !! More... | |
Vector | build (conformation::Residue const &rsd) const |
void | derivatives (conformation::Residue const &rsd, numeric::xyzMatrix< Real > &dw_da1, numeric::xyzMatrix< Real > &dw_da2, numeric::xyzMatrix< Real > &dw_da3) const |
Size | atom1 () const |
Size | atom2 () const |
Size | atom3 () const |
Private Attributes | |
Size | atom1_ |
Size | atom2_ |
Size | atom3_ |
Vector | xyz_local_ |
Stores the internal coordinates of an ideal water position
core::scoring::lkball::WaterBuilder::WaterBuilder | ( | Vector const & | water, |
conformation::Residue const & | rsd, | ||
Size const | atom1, | ||
Size const | atom2, | ||
Size const | atom3 | ||
) |
note that this number is re-defined in hbonds.cc !!
Vector core::scoring::lkball::WaterBuilder::build | ( | conformation::Residue const & | rsd | ) | const |
References atom1_, atom2_, atom3_, core::conformation::Residue::xyz(), and xyz_local_.
void core::scoring::lkball::WaterBuilder::derivatives | ( | conformation::Residue const & | rsd, |
numeric::xyzMatrix< Real > & | dw_da1, | ||
numeric::xyzMatrix< Real > & | dw_da2, | ||
numeric::xyzMatrix< Real > & | dw_da3 | ||
) | const |
References atom1_, atom2_, atom3_, core::conformation::Residue::xyz(), and xyz_local_.
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private |
Referenced by atom1(), build(), and derivatives().
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private |
Referenced by atom2(), build(), and derivatives().
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private |
Referenced by atom3(), build(), and derivatives().
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private |
Referenced by build(), and derivatives().