(git:c5411e0)
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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. |
Definition at line 161 of file molecule_kind_types.F.
type(atom_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::atom_list => NULL() |
Definition at line 162 of file molecule_kind_types.F.
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.
type(bond_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bond_list => NULL() |
Definition at line 164 of file molecule_kind_types.F.
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.
type(bend_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::bend_list => NULL() |
Definition at line 166 of file molecule_kind_types.F.
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.
type(ub_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::ub_list => NULL() |
Definition at line 168 of file molecule_kind_types.F.
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.
type(torsion_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::torsion_list => NULL() |
Definition at line 170 of file molecule_kind_types.F.
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.
type(impr_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::impr_list => NULL() |
Definition at line 172 of file molecule_kind_types.F.
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.
type(opbend_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::opbend_list => NULL() |
Definition at line 174 of file molecule_kind_types.F.
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.
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.
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.
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.
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.
type(shell_type), dimension(:), pointer molecule_kind_types::molecule_kind_type::shell_list => NULL() |
Definition at line 180 of file molecule_kind_types.F.
character(len=default_string_length) molecule_kind_types::molecule_kind_type::name = "" |
Definition at line 181 of file molecule_kind_types.F.
real(kind=dp) molecule_kind_types::molecule_kind_type::charge = 0.0_dp |
Definition at line 182 of file molecule_kind_types.F.
real(kind=dp) molecule_kind_types::molecule_kind_type::mass = 0.0_dp |
Definition at line 182 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::kind_number = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::natom = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nbond = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nbend = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nimpr = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nopbend = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::ntorsion = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nub = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::ng3x3 = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::ng3x3_restraint = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::ng4x6 = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::ng4x6_restraint = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nvsite = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nvsite_restraint = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nfixd = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nfixd_restraint = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nmolecule = 0 |
Definition at line 184 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nshell = 0 |
Definition at line 184 of file molecule_kind_types.F.
type(colvar_counters) molecule_kind_types::molecule_kind_type::ncolv = colvar_counters() |
Definition at line 197 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nsgf = 0 |
Definition at line 198 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nelectron = 0 |
Definition at line 198 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nelectron_alpha = 0 |
Definition at line 198 of file molecule_kind_types.F.
integer molecule_kind_types::molecule_kind_type::nelectron_beta = 0 |
Definition at line 198 of file molecule_kind_types.F.
integer, dimension(:), pointer molecule_kind_types::molecule_kind_type::molecule_list => NULL() |
Definition at line 201 of file molecule_kind_types.F.
logical molecule_kind_types::molecule_kind_type::molname_generated = .FALSE. |
Definition at line 202 of file molecule_kind_types.F.