Documentation for module force_field_kind_types

Define all structure types related to force field kinds

source: force_field_kind_types.F
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public Types:

opbend_kind_type
...
bond_kind_type
...
legendre_data_type
...
ub_kind_type
...
torsion_kind_type
...
impr_kind_type
...
bend_kind_type
...

public Subroutines/Functions:

Allocate and initialize a bend kind set.
Allocate and initialize a bond kind set.
Allocate and initialize a impr kind set.
Allocate and initialize a opbend kind set.
Allocate and initialize a torsion kind set.
Allocate and initialize a ub kind set.
Deallocate a bend kind set.
Deallocate a bond kind set.
Deallocate a impr kind element
Deallocate a torsion kind element
Deallocate a ub kind set.

Parameters:

INTEGER
:: do_ff_amber = 9
INTEGER
:: do_ff_charmm = 3
INTEGER
:: do_ff_cubic = 7
INTEGER
:: do_ff_fues = 13
INTEGER
:: do_ff_g87 = 5
INTEGER
:: do_ff_g96 = 2
INTEGER
:: do_ff_harmonic = 4
INTEGER
:: do_ff_legendre = 14
INTEGER
:: do_ff_mixed_bend_stretch = 8
INTEGER
:: do_ff_mm2 = 10
INTEGER
:: do_ff_mm3 = 11
INTEGER
:: do_ff_mm4 = 12
INTEGER
:: do_ff_morse = 6
INTEGER
:: do_ff_opls = 15
INTEGER
:: do_ff_quartic = 1
INTEGER
:: do_ff_undef = 0

public Types:

TYPE :: bend_kind_type

...


INTEGER
:: id_type ...
REAL(dp)
:: k ...
REAL(dp)
:: theta0 ...
REAL(dp)
:: cb ...
REAL(dp)
:: r012 ...
REAL(dp)
:: r032 ...
REAL(dp)
:: kbs12 ...
REAL(dp)
:: kbs32 ...
REAL(dp)
:: kss ...
:: legendre ...
INTEGER
:: kind_number ...

TYPE :: bond_kind_type

...


INTEGER
:: id_type ...
REAL(dp)
:: k ...
REAL(dp)
:: r0 ...
REAL(dp)
:: cs ...
INTEGER
:: kind_number ...

TYPE :: impr_kind_type

...


INTEGER
:: id_type ...
REAL(dp)
:: k ...
REAL(dp)
:: phi0 ...
INTEGER
:: kind_number ...

TYPE :: legendre_data_type

...


INTEGER
:: order ...
REAL(dp),
DIMENSION(:), POINTER :: coeffs ...

TYPE :: opbend_kind_type

...


INTEGER
:: id_type ...
REAL(dp)
:: k ...
REAL(dp)
:: phi0 ...
INTEGER
:: kind_number ...

TYPE :: torsion_kind_type

...


INTEGER
:: id_type ...
INTEGER
:: nmul ...
INTEGER,
POINTER :: m ...
REAL(dp),
POINTER :: k ...
REAL(dp),
POINTER :: phi0 ...
INTEGER
:: kind_number ...

TYPE :: ub_kind_type

...


INTEGER
:: id_type ...
REAL(dp)
:: k ...
REAL(dp)
:: r0 ...
INTEGER
:: kind_number ...

SUBROUTINEallocate_bend_kind_set(bend_kind_set, nkind)

Allocate and initialize a bend kind set.

Arguments:
POINTER
:: bend_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_bond_kind_set(bond_kind_set, nkind)

Allocate and initialize a bond kind set.

Arguments:
POINTER
:: bond_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_impr_kind_set(impr_kind_set, nkind)

Allocate and initialize a impr kind set.

Arguments:
POINTER
:: impr_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_opbend_kind_set(opbend_kind_set, nkind)

Allocate and initialize a opbend kind set.

Arguments:
POINTER
:: opbend_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_torsion_kind_set(torsion_kind_set, nkind)

Allocate and initialize a torsion kind set.

Arguments:
POINTER
:: torsion_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEallocate_ub_kind_set(ub_kind_set, nkind)

Allocate and initialize a ub kind set.

Arguments:
POINTER
:: ub_kind_set(:) ...
INTEGER,
INTENT(in)
:: nkind ...

SUBROUTINEdeallocate_bend_kind_set(bend_kind_set)

Deallocate a bend kind set.

Arguments:
POINTER
:: bend_kind_set(:) ...

SUBROUTINEdeallocate_bond_kind_set(bond_kind_set)

Deallocate a bond kind set.

Arguments:
POINTER
:: bond_kind_set(:) ...

SUBROUTINEimpr_kind_dealloc_ref()

Deallocate a impr kind element

SUBROUTINEtorsion_kind_dealloc_ref(torsion_kind)

Deallocate a torsion kind element

Arguments:
INTENT(inout)
:: torsion_kind ...

SUBROUTINEub_kind_dealloc_ref(ub_kind_set)

Deallocate a ub kind set.

Arguments:
POINTER
:: ub_kind_set(:) ...