molecule_kind_types::molecule_kind_type Type Reference

Data Fields
type(atom_type), dimension(:), pointer	atom_list => NULL()
type(bond_kind_type), dimension(:), pointer	bond_kind_set => NULL()
type(bond_type), dimension(:), pointer	bond_list => NULL()
type(bend_kind_type), dimension(:), pointer	bend_kind_set => NULL()
type(bend_type), dimension(:), pointer	bend_list => NULL()
type(ub_kind_type), dimension(:), pointer	ub_kind_set => NULL()
type(ub_type), dimension(:), pointer	ub_list => NULL()
type(torsion_kind_type), dimension(:), pointer	torsion_kind_set => NULL()
type(torsion_type), dimension(:), pointer	torsion_list => NULL()
type(impr_kind_type), dimension(:), pointer	impr_kind_set => NULL()
type(impr_type), dimension(:), pointer	impr_list => NULL()
type(opbend_kind_type), dimension(:), pointer	opbend_kind_set => NULL()
type(opbend_type), dimension(:), pointer	opbend_list => NULL()
type(colvar_constraint_type), dimension(:), pointer	colv_list => NULL()
type(g3x3_constraint_type), dimension(:), pointer	g3x3_list => NULL()
type(g4x6_constraint_type), dimension(:), pointer	g4x6_list => NULL()
type(vsite_constraint_type), dimension(:), pointer	vsite_list => NULL()
type(fixd_constraint_type), dimension(:), pointer	fixd_list => NULL()
type(shell_type), dimension(:), pointer	shell_list => NULL()
character(len=default_string_length)	name = ""
real(kind=dp)	charge = 0.0_dp
real(kind=dp)	mass = 0.0_dp
integer	kind_number = 0
integer	natom = 0
integer	nbond = 0
integer	nbend = 0
integer	nimpr = 0
integer	nopbend = 0
integer	ntorsion = 0
integer	nub = 0
integer	ng3x3 = 0
integer	ng3x3_restraint = 0
integer	ng4x6 = 0
integer	ng4x6_restraint = 0
integer	nvsite = 0
integer	nvsite_restraint = 0
integer	nfixd = 0
integer	nfixd_restraint = 0
integer	nmolecule = 0
integer	nshell = 0
type(colvar_counters)	ncolv = colvar_counters()
integer	nsgf = 0
integer	nelectron = 0
integer	nelectron_alpha = 0
integer	nelectron_beta = 0
integer, dimension(:), pointer	molecule_list => NULL()
logical	molname_generated = .FALSE.

Detailed Description

Definition at line 161 of file molecule_kind_types.F.

Field Documentation

atom_list

type(atom_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::atom_list => NULL()

Definition at line 162 of file molecule_kind_types.F.

bond_kind_set

type(bond_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bond_kind_set => NULL()

Definition at line 163 of file molecule_kind_types.F.

bond_list

type(bond_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bond_list => NULL()

Definition at line 164 of file molecule_kind_types.F.

bend_kind_set

type(bend_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bend_kind_set => NULL()

Definition at line 165 of file molecule_kind_types.F.

bend_list

type(bend_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bend_list => NULL()

Definition at line 166 of file molecule_kind_types.F.

ub_kind_set

type(ub_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::ub_kind_set => NULL()

Definition at line 167 of file molecule_kind_types.F.

ub_list

type(ub_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::ub_list => NULL()

Definition at line 168 of file molecule_kind_types.F.

torsion_kind_set

type(torsion_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::torsion_kind_set => NULL()

Definition at line 169 of file molecule_kind_types.F.

torsion_list

type(torsion_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::torsion_list => NULL()

Definition at line 170 of file molecule_kind_types.F.

impr_kind_set

type(impr_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::impr_kind_set => NULL()

Definition at line 171 of file molecule_kind_types.F.

impr_list

type(impr_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::impr_list => NULL()

Definition at line 172 of file molecule_kind_types.F.

opbend_kind_set

type(opbend_kind_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::opbend_kind_set => NULL()

Definition at line 173 of file molecule_kind_types.F.

opbend_list

type(opbend_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::opbend_list => NULL()

Definition at line 174 of file molecule_kind_types.F.

colv_list

type(colvar_constraint_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::colv_list => NULL()

Definition at line 175 of file molecule_kind_types.F.

g3x3_list

type(g3x3_constraint_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::g3x3_list => NULL()

Definition at line 176 of file molecule_kind_types.F.

g4x6_list

type(g4x6_constraint_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::g4x6_list => NULL()

Definition at line 177 of file molecule_kind_types.F.

vsite_list

type(vsite_constraint_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::vsite_list => NULL()

Definition at line 178 of file molecule_kind_types.F.

fixd_list

type(fixd_constraint_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::fixd_list => NULL()

Definition at line 179 of file molecule_kind_types.F.

shell_list

type(shell_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::shell_list => NULL()

Definition at line 180 of file molecule_kind_types.F.

name

character(len=default_string_length) molecule_kind_types::molecule_kind_type::name = ""

Definition at line 181 of file molecule_kind_types.F.

charge

real(kind=dp) molecule_kind_types::molecule_kind_type::charge = 0.0_dp

Definition at line 182 of file molecule_kind_types.F.

mass

real(kind=dp) molecule_kind_types::molecule_kind_type::mass = 0.0_dp

Definition at line 182 of file molecule_kind_types.F.

kind_number

integer molecule_kind_types::molecule_kind_type::kind_number = 0

Definition at line 184 of file molecule_kind_types.F.

natom

integer molecule_kind_types::molecule_kind_type::natom = 0

Definition at line 184 of file molecule_kind_types.F.

nbond

integer molecule_kind_types::molecule_kind_type::nbond = 0

Definition at line 184 of file molecule_kind_types.F.

nbend

integer molecule_kind_types::molecule_kind_type::nbend = 0

Definition at line 184 of file molecule_kind_types.F.

nimpr

integer molecule_kind_types::molecule_kind_type::nimpr = 0

Definition at line 184 of file molecule_kind_types.F.

nopbend

integer molecule_kind_types::molecule_kind_type::nopbend = 0

Definition at line 184 of file molecule_kind_types.F.

ntorsion

integer molecule_kind_types::molecule_kind_type::ntorsion = 0

Definition at line 184 of file molecule_kind_types.F.

nub

integer molecule_kind_types::molecule_kind_type::nub = 0

Definition at line 184 of file molecule_kind_types.F.

ng3x3

integer molecule_kind_types::molecule_kind_type::ng3x3 = 0

Definition at line 184 of file molecule_kind_types.F.

ng3x3_restraint

integer molecule_kind_types::molecule_kind_type::ng3x3_restraint = 0

Definition at line 184 of file molecule_kind_types.F.

ng4x6

integer molecule_kind_types::molecule_kind_type::ng4x6 = 0

Definition at line 184 of file molecule_kind_types.F.

ng4x6_restraint

integer molecule_kind_types::molecule_kind_type::ng4x6_restraint = 0

Definition at line 184 of file molecule_kind_types.F.

nvsite

integer molecule_kind_types::molecule_kind_type::nvsite = 0

Definition at line 184 of file molecule_kind_types.F.

nvsite_restraint

integer molecule_kind_types::molecule_kind_type::nvsite_restraint = 0

Definition at line 184 of file molecule_kind_types.F.

nfixd

integer molecule_kind_types::molecule_kind_type::nfixd = 0

Definition at line 184 of file molecule_kind_types.F.

nfixd_restraint

integer molecule_kind_types::molecule_kind_type::nfixd_restraint = 0

Definition at line 184 of file molecule_kind_types.F.

nmolecule

integer molecule_kind_types::molecule_kind_type::nmolecule = 0

Definition at line 184 of file molecule_kind_types.F.

nshell

integer molecule_kind_types::molecule_kind_type::nshell = 0

Definition at line 184 of file molecule_kind_types.F.

ncolv

type(colvar_counters) molecule_kind_types::molecule_kind_type::ncolv = colvar_counters()

Definition at line 197 of file molecule_kind_types.F.

nsgf

integer molecule_kind_types::molecule_kind_type::nsgf = 0

Definition at line 198 of file molecule_kind_types.F.

nelectron

integer molecule_kind_types::molecule_kind_type::nelectron = 0

Definition at line 198 of file molecule_kind_types.F.

nelectron_alpha

integer molecule_kind_types::molecule_kind_type::nelectron_alpha = 0

Definition at line 198 of file molecule_kind_types.F.

nelectron_beta

integer molecule_kind_types::molecule_kind_type::nelectron_beta = 0

Definition at line 198 of file molecule_kind_types.F.

molecule_list

integer, dimension(:), pointer molecule_kind_types::molecule_kind_type::molecule_list => NULL()

Definition at line 201 of file molecule_kind_types.F.

molname_generated

logical molecule_kind_types::molecule_kind_type::molname_generated = .FALSE.

Definition at line 202 of file molecule_kind_types.F.

---

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

• subsys/molecule_kind_types.F