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Data Fields
topology_types::constraint_info_type Type Reference

Data Fields

logical hbonds_restraint = .FALSE.
 
real(kind=dp) hbonds_k0 = -1.0_dp
 
integer nfixed_atoms = -1
 
integer, dimension(:), pointer fixed_atoms => NULL()
 
integer, dimension(:), pointer fixed_type => NULL()
 
integer, dimension(:), pointer fixed_mol_type => NULL()
 
logical, dimension(:), pointer fixed_restraint => NULL()
 
real(kind=dp), dimension(:), pointer fixed_k0 => NULL()
 
integer freeze_qm = -1
 
integer freeze_mm = -1
 
integer freeze_qm_type = -1
 
integer freeze_mm_type = -1
 
logical fixed_mm_restraint = .FALSE.
 
logical fixed_qm_restraint = .FALSE.
 
real(kind=dp) fixed_mm_k0 = -1.0_dp
 
real(kind=dp) fixed_qm_k0 = -1.0_dp
 
logical, dimension(:), pointer fixed_mol_restraint => NULL()
 
real(kind=dp), dimension(:), pointer fixed_mol_k0 => NULL()
 
character(len=default_string_length), dimension(:), pointer fixed_molnames => NULL()
 
logical, dimension(:), pointer fixed_exclude_qm => NULL()
 
logical, dimension(:), pointer fixed_exclude_mm => NULL()
 
integer nconst_colv = -1
 
integer, dimension(:), pointer const_colv_mol => NULL()
 
character(len=default_string_length), dimension(:), pointer const_colv_molname => NULL()
 
real(kind=dp), dimension(:), pointer const_colv_target => NULL()
 
real(kind=dp), dimension(:), pointer const_colv_target_growth => NULL()
 
type(colvar_p_type), dimension(:), pointer colvar_set => NULL()
 
logical, dimension(:), pointer colv_intermolecular => NULL()
 
logical, dimension(:), pointer colv_restraint => NULL()
 
real(kind=dp), dimension(:), pointer colv_k0 => NULL()
 
logical, dimension(:), pointer colv_exclude_qm => NULL()
 
logical, dimension(:), pointer colv_exclude_mm => NULL()
 
integer nconst_g33 = -1
 
integer, dimension(:), pointer const_g33_mol => NULL()
 
character(len=default_string_length), dimension(:), pointer const_g33_molname => NULL()
 
integer, dimension(:), pointer const_g33_a => NULL()
 
integer, dimension(:), pointer const_g33_b => NULL()
 
integer, dimension(:), pointer const_g33_c => NULL()
 
real(kind=dp), dimension(:), pointer const_g33_dab => NULL()
 
real(kind=dp), dimension(:), pointer const_g33_dac => NULL()
 
real(kind=dp), dimension(:), pointer const_g33_dbc => NULL()
 
logical, dimension(:), pointer g33_intermolecular => NULL()
 
logical, dimension(:), pointer g33_restraint => NULL()
 
real(kind=dp), dimension(:), pointer g33_k0 => NULL()
 
logical, dimension(:), pointer g33_exclude_qm => NULL()
 
logical, dimension(:), pointer g33_exclude_mm => NULL()
 
integer nconst_g46 = -1
 
integer, dimension(:), pointer const_g46_mol => NULL()
 
character(len=default_string_length), dimension(:), pointer const_g46_molname => NULL()
 
integer, dimension(:), pointer const_g46_a => NULL()
 
integer, dimension(:), pointer const_g46_b => NULL()
 
integer, dimension(:), pointer const_g46_c => NULL()
 
integer, dimension(:), pointer const_g46_d => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dab => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dac => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dbc => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dad => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dbd => NULL()
 
real(kind=dp), dimension(:), pointer const_g46_dcd => NULL()
 
logical, dimension(:), pointer g46_intermolecular => NULL()
 
logical, dimension(:), pointer g46_restraint => NULL()
 
real(kind=dp), dimension(:), pointer g46_k0 => NULL()
 
logical, dimension(:), pointer g46_exclude_qm => NULL()
 
logical, dimension(:), pointer g46_exclude_mm => NULL()
 
integer nconst_vsite = -1
 
integer, dimension(:), pointer const_vsite_mol => NULL()
 
character(len=default_string_length), dimension(:), pointer const_vsite_molname => NULL()
 
integer, dimension(:), pointer const_vsite_a => NULL()
 
integer, dimension(:), pointer const_vsite_b => NULL()
 
integer, dimension(:), pointer const_vsite_c => NULL()
 
integer, dimension(:), pointer const_vsite_d => NULL()
 
real(kind=dp), dimension(:), pointer const_vsite_wbc => NULL()
 
real(kind=dp), dimension(:), pointer const_vsite_wdc => NULL()
 
logical, dimension(:), pointer vsite_intermolecular => NULL()
 
logical, dimension(:), pointer vsite_restraint => NULL()
 
real(kind=dp), dimension(:), pointer vsite_k0 => NULL()
 
logical, dimension(:), pointer vsite_exclude_qm => NULL()
 
logical, dimension(:), pointer vsite_exclude_mm => NULL()
 

Detailed Description

Definition at line 65 of file topology_types.F.

Field Documentation

◆ hbonds_restraint

logical topology_types::constraint_info_type::hbonds_restraint = .FALSE.

Definition at line 67 of file topology_types.F.

◆ hbonds_k0

real(kind=dp) topology_types::constraint_info_type::hbonds_k0 = -1.0_dp

Definition at line 68 of file topology_types.F.

◆ nfixed_atoms

integer topology_types::constraint_info_type::nfixed_atoms = -1

Definition at line 70 of file topology_types.F.

◆ fixed_atoms

integer, dimension(:), pointer topology_types::constraint_info_type::fixed_atoms => NULL()

Definition at line 71 of file topology_types.F.

◆ fixed_type

integer, dimension(:), pointer topology_types::constraint_info_type::fixed_type => NULL()

Definition at line 71 of file topology_types.F.

◆ fixed_mol_type

integer, dimension(:), pointer topology_types::constraint_info_type::fixed_mol_type => NULL()

Definition at line 71 of file topology_types.F.

◆ fixed_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::fixed_restraint => NULL()

Definition at line 72 of file topology_types.F.

◆ fixed_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::fixed_k0 => NULL()

Definition at line 73 of file topology_types.F.

◆ freeze_qm

integer topology_types::constraint_info_type::freeze_qm = -1

Definition at line 75 of file topology_types.F.

◆ freeze_mm

integer topology_types::constraint_info_type::freeze_mm = -1

Definition at line 75 of file topology_types.F.

◆ freeze_qm_type

integer topology_types::constraint_info_type::freeze_qm_type = -1

Definition at line 75 of file topology_types.F.

◆ freeze_mm_type

integer topology_types::constraint_info_type::freeze_mm_type = -1

Definition at line 75 of file topology_types.F.

◆ fixed_mm_restraint

logical topology_types::constraint_info_type::fixed_mm_restraint = .FALSE.

Definition at line 76 of file topology_types.F.

◆ fixed_qm_restraint

logical topology_types::constraint_info_type::fixed_qm_restraint = .FALSE.

Definition at line 76 of file topology_types.F.

◆ fixed_mm_k0

real(kind=dp) topology_types::constraint_info_type::fixed_mm_k0 = -1.0_dp

Definition at line 77 of file topology_types.F.

◆ fixed_qm_k0

real(kind=dp) topology_types::constraint_info_type::fixed_qm_k0 = -1.0_dp

Definition at line 77 of file topology_types.F.

◆ fixed_mol_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::fixed_mol_restraint => NULL()

Definition at line 79 of file topology_types.F.

◆ fixed_mol_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::fixed_mol_k0 => NULL()

Definition at line 80 of file topology_types.F.

◆ fixed_molnames

character(len=default_string_length), dimension(:), pointer topology_types::constraint_info_type::fixed_molnames => NULL()

Definition at line 81 of file topology_types.F.

◆ fixed_exclude_qm

logical, dimension(:), pointer topology_types::constraint_info_type::fixed_exclude_qm => NULL()

Definition at line 82 of file topology_types.F.

◆ fixed_exclude_mm

logical, dimension(:), pointer topology_types::constraint_info_type::fixed_exclude_mm => NULL()

Definition at line 82 of file topology_types.F.

◆ nconst_colv

integer topology_types::constraint_info_type::nconst_colv = -1

Definition at line 84 of file topology_types.F.

◆ const_colv_mol

integer, dimension(:), pointer topology_types::constraint_info_type::const_colv_mol => NULL()

Definition at line 85 of file topology_types.F.

◆ const_colv_molname

character(len=default_string_length), dimension(:), pointer topology_types::constraint_info_type::const_colv_molname => NULL()

Definition at line 86 of file topology_types.F.

◆ const_colv_target

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_colv_target => NULL()

Definition at line 87 of file topology_types.F.

◆ const_colv_target_growth

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_colv_target_growth => NULL()

Definition at line 88 of file topology_types.F.

◆ colvar_set

type(colvar_p_type), dimension(:), pointer topology_types::constraint_info_type::colvar_set => NULL()

Definition at line 89 of file topology_types.F.

◆ colv_intermolecular

logical, dimension(:), pointer topology_types::constraint_info_type::colv_intermolecular => NULL()

Definition at line 90 of file topology_types.F.

◆ colv_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::colv_restraint => NULL()

Definition at line 91 of file topology_types.F.

◆ colv_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::colv_k0 => NULL()

Definition at line 92 of file topology_types.F.

◆ colv_exclude_qm

logical, dimension(:), pointer topology_types::constraint_info_type::colv_exclude_qm => NULL()

Definition at line 93 of file topology_types.F.

◆ colv_exclude_mm

logical, dimension(:), pointer topology_types::constraint_info_type::colv_exclude_mm => NULL()

Definition at line 93 of file topology_types.F.

◆ nconst_g33

integer topology_types::constraint_info_type::nconst_g33 = -1

Definition at line 95 of file topology_types.F.

◆ const_g33_mol

integer, dimension(:), pointer topology_types::constraint_info_type::const_g33_mol => NULL()

Definition at line 96 of file topology_types.F.

◆ const_g33_molname

character(len=default_string_length), dimension(:), pointer topology_types::constraint_info_type::const_g33_molname => NULL()

Definition at line 97 of file topology_types.F.

◆ const_g33_a

integer, dimension(:), pointer topology_types::constraint_info_type::const_g33_a => NULL()

Definition at line 98 of file topology_types.F.

◆ const_g33_b

integer, dimension(:), pointer topology_types::constraint_info_type::const_g33_b => NULL()

Definition at line 99 of file topology_types.F.

◆ const_g33_c

integer, dimension(:), pointer topology_types::constraint_info_type::const_g33_c => NULL()

Definition at line 100 of file topology_types.F.

◆ const_g33_dab

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g33_dab => NULL()

Definition at line 101 of file topology_types.F.

◆ const_g33_dac

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g33_dac => NULL()

Definition at line 102 of file topology_types.F.

◆ const_g33_dbc

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g33_dbc => NULL()

Definition at line 103 of file topology_types.F.

◆ g33_intermolecular

logical, dimension(:), pointer topology_types::constraint_info_type::g33_intermolecular => NULL()

Definition at line 104 of file topology_types.F.

◆ g33_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::g33_restraint => NULL()

Definition at line 105 of file topology_types.F.

◆ g33_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::g33_k0 => NULL()

Definition at line 106 of file topology_types.F.

◆ g33_exclude_qm

logical, dimension(:), pointer topology_types::constraint_info_type::g33_exclude_qm => NULL()

Definition at line 107 of file topology_types.F.

◆ g33_exclude_mm

logical, dimension(:), pointer topology_types::constraint_info_type::g33_exclude_mm => NULL()

Definition at line 107 of file topology_types.F.

◆ nconst_g46

integer topology_types::constraint_info_type::nconst_g46 = -1

Definition at line 109 of file topology_types.F.

◆ const_g46_mol

integer, dimension(:), pointer topology_types::constraint_info_type::const_g46_mol => NULL()

Definition at line 110 of file topology_types.F.

◆ const_g46_molname

character(len=default_string_length), dimension(:), pointer topology_types::constraint_info_type::const_g46_molname => NULL()

Definition at line 111 of file topology_types.F.

◆ const_g46_a

integer, dimension(:), pointer topology_types::constraint_info_type::const_g46_a => NULL()

Definition at line 112 of file topology_types.F.

◆ const_g46_b

integer, dimension(:), pointer topology_types::constraint_info_type::const_g46_b => NULL()

Definition at line 113 of file topology_types.F.

◆ const_g46_c

integer, dimension(:), pointer topology_types::constraint_info_type::const_g46_c => NULL()

Definition at line 114 of file topology_types.F.

◆ const_g46_d

integer, dimension(:), pointer topology_types::constraint_info_type::const_g46_d => NULL()

Definition at line 115 of file topology_types.F.

◆ const_g46_dab

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dab => NULL()

Definition at line 116 of file topology_types.F.

◆ const_g46_dac

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dac => NULL()

Definition at line 117 of file topology_types.F.

◆ const_g46_dbc

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dbc => NULL()

Definition at line 118 of file topology_types.F.

◆ const_g46_dad

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dad => NULL()

Definition at line 119 of file topology_types.F.

◆ const_g46_dbd

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dbd => NULL()

Definition at line 120 of file topology_types.F.

◆ const_g46_dcd

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_g46_dcd => NULL()

Definition at line 121 of file topology_types.F.

◆ g46_intermolecular

logical, dimension(:), pointer topology_types::constraint_info_type::g46_intermolecular => NULL()

Definition at line 122 of file topology_types.F.

◆ g46_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::g46_restraint => NULL()

Definition at line 123 of file topology_types.F.

◆ g46_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::g46_k0 => NULL()

Definition at line 124 of file topology_types.F.

◆ g46_exclude_qm

logical, dimension(:), pointer topology_types::constraint_info_type::g46_exclude_qm => NULL()

Definition at line 125 of file topology_types.F.

◆ g46_exclude_mm

logical, dimension(:), pointer topology_types::constraint_info_type::g46_exclude_mm => NULL()

Definition at line 125 of file topology_types.F.

◆ nconst_vsite

integer topology_types::constraint_info_type::nconst_vsite = -1

Definition at line 127 of file topology_types.F.

◆ const_vsite_mol

integer, dimension(:), pointer topology_types::constraint_info_type::const_vsite_mol => NULL()

Definition at line 128 of file topology_types.F.

◆ const_vsite_molname

character(len=default_string_length), dimension(:), pointer topology_types::constraint_info_type::const_vsite_molname => NULL()

Definition at line 129 of file topology_types.F.

◆ const_vsite_a

integer, dimension(:), pointer topology_types::constraint_info_type::const_vsite_a => NULL()

Definition at line 130 of file topology_types.F.

◆ const_vsite_b

integer, dimension(:), pointer topology_types::constraint_info_type::const_vsite_b => NULL()

Definition at line 131 of file topology_types.F.

◆ const_vsite_c

integer, dimension(:), pointer topology_types::constraint_info_type::const_vsite_c => NULL()

Definition at line 132 of file topology_types.F.

◆ const_vsite_d

integer, dimension(:), pointer topology_types::constraint_info_type::const_vsite_d => NULL()

Definition at line 133 of file topology_types.F.

◆ const_vsite_wbc

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_vsite_wbc => NULL()

Definition at line 134 of file topology_types.F.

◆ const_vsite_wdc

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::const_vsite_wdc => NULL()

Definition at line 135 of file topology_types.F.

◆ vsite_intermolecular

logical, dimension(:), pointer topology_types::constraint_info_type::vsite_intermolecular => NULL()

Definition at line 136 of file topology_types.F.

◆ vsite_restraint

logical, dimension(:), pointer topology_types::constraint_info_type::vsite_restraint => NULL()

Definition at line 137 of file topology_types.F.

◆ vsite_k0

real(kind=dp), dimension(:), pointer topology_types::constraint_info_type::vsite_k0 => NULL()

Definition at line 138 of file topology_types.F.

◆ vsite_exclude_qm

logical, dimension(:), pointer topology_types::constraint_info_type::vsite_exclude_qm => NULL()

Definition at line 139 of file topology_types.F.

◆ vsite_exclude_mm

logical, dimension(:), pointer topology_types::constraint_info_type::vsite_exclude_mm => NULL()

Definition at line 139 of file topology_types.F.

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