atom_constants Struct Reference

#include <structures.h>

List of all members.

Public Attributes
Real	mass
Real	charge
Index	vdw_type
int32	status
int32	partner
int32	hydrogenList

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Member Data Documentation

Real atom_constants::charge

Definition at line 39 of file structures.h. Referenced by Molecule::atomcharge(), Molecule::build_gridforce_params(), Molecule::read_parm(), and Molecule::reloadCharges().

int32 atom_constants::hydrogenList

Definition at line 43 of file structures.h. Referenced by Molecule::get_groupSize(), Molecule::is_hydrogenGroupParent(), and Molecule::is_water().

Real atom_constants::mass

Definition at line 38 of file structures.h. Referenced by Molecule::atommass(), Molecule::build_fep_flags(), and Molecule::read_parm().

int32 atom_constants::partner

Definition at line 42 of file structures.h. Referenced by Molecule::get_mother_atom().

int32 atom_constants::status

Definition at line 41 of file structures.h. Referenced by Molecule::is_hydrogen(), Molecule::is_lp(), Molecule::is_oxygen(), and Molecule::read_parm().

Index atom_constants::vdw_type

Definition at line 40 of file structures.h. Referenced by Molecule::atomvdwtype(), Molecule::read_parm(), and SELF().

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

• structures.h

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