system sizes type, used to allocate structures
| Type | Visibility | Attributes | Name | Initial | |||
|---|---|---|---|---|---|---|---|
| integer, | public | :: | num_atoms | = | 0 | maximum number of atoms per MM species (after overlaps) |
|
| integer, | public | :: | num_species | = | 0 | total number of species (after overlaps) |
|
| integer, | public, | dimension(:), allocatable | :: | atoms_pcode | total number of atoms per code |
||
| integer, | public, | dimension(:), allocatable | :: | multipoles_order | Maximal order of multipoles per code |
||
| integer, | public, | dimension(:), allocatable | :: | multipoles_patom | number of multipole values per atoms (computed from the order) |
||
| integer, | public, | dimension(:), allocatable | :: | frag_num | number of fragments per code |
||
| integer, | public, | dimension(:), allocatable | :: | atoms_pspecies | number of atoms per species |
||
| integer, | public, | dimension(:,:), allocatable | :: | atoms_pfragment | number of atoms per fragment per code |
||
| integer, | public, | dimension(:), allocatable | :: | nbonds_pcode | number of bond constraints per code |
||
| integer, | public, | dimension(:), allocatable | :: | nangles_pcode | number of angle constraints per code |
||
| integer, | public, | dimension(:), allocatable | :: | types_length_pcode | total length of the delimeted string with atom types |
||
| integer, | public, | dimension(:), allocatable | :: | types_pcode | total number of atom types in the system |
||
| integer, | public | :: | id_start | ID of the atom to begin electrostatic treatment |
|||
| integer, | public | :: | id_end | ID of the atom to finish electrostatic treatment |
type :: sizes_type
!> maximum number of atoms per MM species (after overlaps)
integer :: num_atoms = 0
!> total number of species (after overlaps)
integer :: num_species = 0
!> total number of atoms per code
integer, dimension(:), allocatable :: atoms_pcode
!> Maximal order of multipoles per code
integer, dimension(:), allocatable :: multipoles_order
!> number of multipole values per atoms (computed from the order)
integer, dimension(:), allocatable :: multipoles_patom
!> number of fragments per code
integer, dimension(:), allocatable :: frag_num
!> number of atoms per species
integer, dimension(:), allocatable :: atoms_pspecies
!> number of atoms per fragment per code
integer, dimension(:,:), allocatable :: atoms_pfragment
!> number of bond constraints per code
integer, dimension(:), allocatable :: nbonds_pcode
!> number of angle constraints per code
integer, dimension(:), allocatable :: nangles_pcode
!> total length of the delimeted string with atom types
integer, dimension(:), allocatable :: types_length_pcode
!> total number of atom types in the system
integer, dimension(:), allocatable :: types_pcode
!> ID of the atom to begin electrostatic treatment
integer :: id_start
!> ID of the atom to finish electrostatic treatment
integer :: id_end
end type sizes_type