Information on atoms and residues which may be useful for applying atom masks or identifying specific parts of the sytem. More...

Collaboration diagram for stormm::synthesis::ChemicalDetailsKit:

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Public Member Functions
	ChemicalDetailsKit (int natom_in, int nres_in, int nmol_in, int free_dof_in, int cnst_dof_in, const char4 atom_names_in, const char4 res_names_in, const char4 atom_types_in, const int z_numbers_in, const int res_limits_in, const int atom_numbers_in, const int res_numbers_in, const int mol_home_in, const int mol_contents_in, const int mol_limits_in, const double masses_in, const float sp_masses_in, const double inv_masses_in, const float sp_inv_masses_in)
	Simple constructor based on many detais. This, like other abstracts, will most likely be produced by some AtomGraph member function.


	ChemicalDetailsKit (const ChemicalDetailsKit &original)=default
	Take the default copy and move constructors. The assignment operators will get implicitly deleted as this is just a collection of constants.

	ChemicalDetailsKit (ChemicalDetailsKit &&other)=default

Public Attributes
const int	natom
	The number of atoms in the system.

const int	nres
	The number of residues in the system.

const int	nmol
	The number of molecules in the system.

const int	free_dof

const int	cnst_dof

const char4 *	atom_names
	Names of all atoms in the system.

const char4 *	res_names
	Names of all residues in the system.

const char4 *	atom_types
	Atom type names for all atoms in the system.

const int *	z_numbers
	Atomic numbers for all atoms in the system.

const int *	res_limits
	Residue limits, a capped (exclusive) prefix sum.

const int *	atom_numbers
	Structural atom numbers for every atom.

const int *	res_numbers

const int *	mol_home
	Molecule index to which each atom belongs.

const int *	mol_contents

const int *	mol_limits
	Molecule limits, the bounds by which to read mol_contents.

const double *	masses
	Masses of atoms in the system.

const float *	sp_masses
	Masses of atoms in the system (single precision)

const double *	inv_masses
	Inverse masses of atoms in the system.

const float *	sp_inv_masses
	Inverse masses of atoms in the system (single precision)

Detailed Description

Information on atoms and residues which may be useful for applying atom masks or identifying specific parts of the sytem.

Member Data Documentation

const int stormm::topology::ChemicalDetailsKit::cnst_dof

Number of degrees of freedom, when geometric constraints are in effect

const int stormm::topology::ChemicalDetailsKit::free_dof

Number of degrees of freedom, without consideration to geometric constraints

const int* stormm::topology::ChemicalDetailsKit::mol_contents

Contents of every molecule in the system, as lists of atom indices

const int* stormm::topology::ChemicalDetailsKit::res_numbers

Structural residue numbers for every atom (atom, not residue, even though the numbers refer to residues)

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