gmx::anonymous_namespace{wholemoleculetransform.cpp} Namespace Reference

Functions
std::unique_ptr< gmx_mtop_t >	triAtomMoleculeSystem ()
	Returns a topology with a three atom molecule that is linearly connected.

Variables
constexpr int	c_numAtoms = 4
	The number of atoms for the test molecule.
constexpr int	c_numBonds = 2
	The number of bonds, we use 2 bonds so we have one unbound atom.
const std::array< RVec, c_numAtoms >	c_coords
	Coordinates, broken over PBC. More...
const matrix	box = { { 3, 0, 0 }, { 0, 2, 0 }, { 0, 0, 2 } }
	A box that works with c_coords.

Variable Documentation

const std::array<RVec, c_numAtoms> gmx::anonymous_namespace{wholemoleculetransform.cpp}::c_coords

Initial value:

= {
    { { 2.5, 0.5, 1.5 }, { 0.5, 0.5, 1.5 }, { 1.5, 0.5, 1.5 }, { 2.7, 0.5, 1.5 } }
}

Coordinates, broken over PBC.