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Functions | Variables
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.