types that represent a subsys, i.e. a part of the system More...

Functions/Subroutines
subroutine, public	cp_subsys_retain (subsys)
	retains a subsys (see doc/ReferenceCounting.html) More...

subroutine, public	cp_subsys_release (subsys)
	releases a subsys (see doc/ReferenceCounting.html) More...

subroutine, public	cp_subsys_set (subsys, atomic_kinds, particles, local_particles, molecules, molecule_kinds, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, results, cell)
	sets various propreties of the subsys More...

subroutine, public	cp_subsys_get (subsys, ref_count, atomic_kinds, atomic_kind_set, particles, particle_set, local_particles, molecules, molecule_set, molecule_kinds, molecule_kind_set, local_molecules, para_env, colvar_p, shell_particles, core_particles, gci, multipoles, natom, nparticle, ncore, nshell, nkind, atprop, virial, results, cell)
	returns information about various attributes of the given subsys More...

subroutine, public	pack_subsys_particles (subsys, f, r, s, v, fscale, cell)
	Pack components of a subsystem particle sets into a single vector. More...

subroutine, public	unpack_subsys_particles (subsys, f, r, s, v, fscale, cell)
	Unpack components of a subsystem particle sets into a single vector. More...

Detailed Description

types that represent a subsys, i.e. a part of the system

History: 07.2003 created [fawzi] 09.2007 cleaned [tlaino] - University of Zurich 22.11.2010 pack/unpack particle routines added (MK)

Author: Fawzi Mohamed

Function/Subroutine Documentation

◆ cp_subsys_retain()

subroutine, public cp_subsys_types::cp_subsys_retain ( type(cp_subsys_type), intent(inout) subsys )

retains a subsys (see doc/ReferenceCounting.html)

Parameters

subsys the subsys to retain

History: 07.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 135 of file cp_subsys_types.F.

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◆ cp_subsys_release()

subroutine, public cp_subsys_types::cp_subsys_release ( type(cp_subsys_type), pointer subsys )

releases a subsys (see doc/ReferenceCounting.html)

Parameters

subsys the subsys to release

History: 07.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 149 of file cp_subsys_types.F.

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◆ cp_subsys_set()

subroutine, public cp_subsys_types::cp_subsys_set	(	type(cp_subsys_type), intent(inout)	subsys,
		type(atomic_kind_list_type), optional, pointer	atomic_kinds,
		type(particle_list_type), optional, pointer	particles,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_list_type), optional, pointer	molecules,
		type(molecule_kind_list_type), optional, pointer	molecule_kinds,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(mp_para_env_type), optional, pointer	para_env,
		type(colvar_p_type), dimension(:), optional, pointer	colvar_p,
		type(particle_list_type), optional, pointer	shell_particles,
		type(particle_list_type), optional, pointer	core_particles,
		type(global_constraint_type), optional, pointer	gci,
		type(multipole_type), optional, pointer	multipoles,
		type(cp_result_type), optional, pointer	results,
		type(cell_type), optional, pointer	cell
	)

sets various propreties of the subsys

Parameters

subsys	the subsys you want to modify
atomic_kinds	...
particles	...
local_particles	...
molecules	...
molecule_kinds	...
local_molecules	...
para_env	...
colvar_p	...
shell_particles	...
core_particles	...
gci	...
multipoles	...
results	...
cell	...

History: 08.2003 created [fawzi]

Author: Fawzi Mohamed

Definition at line 202 of file cp_subsys_types.F.

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◆ cp_subsys_get()

subroutine, public cp_subsys_types::cp_subsys_get	(	type(cp_subsys_type), intent(in)	subsys,
		integer, intent(out), optional	ref_count,
		type(atomic_kind_list_type), optional, pointer	atomic_kinds,
		type(atomic_kind_type), dimension(:), optional, pointer	atomic_kind_set,
		type(particle_list_type), optional, pointer	particles,
		type(particle_type), dimension(:), optional, pointer	particle_set,
		type(distribution_1d_type), optional, pointer	local_particles,
		type(molecule_list_type), optional, pointer	molecules,
		type(molecule_type), dimension(:), optional, pointer	molecule_set,
		type(molecule_kind_list_type), optional, pointer	molecule_kinds,
		type(molecule_kind_type), dimension(:), optional, pointer	molecule_kind_set,
		type(distribution_1d_type), optional, pointer	local_molecules,
		type(mp_para_env_type), optional, pointer	para_env,
		type(colvar_p_type), dimension(:), optional, pointer	colvar_p,
		type(particle_list_type), optional, pointer	shell_particles,
		type(particle_list_type), optional, pointer	core_particles,
		type(global_constraint_type), optional, pointer	gci,
		type(multipole_type), optional, pointer	multipoles,
		integer, intent(out), optional	natom,
		integer, intent(out), optional	nparticle,
		integer, intent(out), optional	ncore,
		integer, intent(out), optional	nshell,
		integer, intent(out), optional	nkind,
		type(atprop_type), optional, pointer	atprop,
		type(virial_type), optional, pointer	virial,
		type(cp_result_type), optional, pointer	results,
		type(cell_type), optional, pointer	cell
	)

returns information about various attributes of the given subsys

Parameters

subsys	the subsys you want info about
ref_count	...
atomic_kinds	...
atomic_kind_set	...
particles	...
particle_set	...
local_particles	...
molecules	...
molecule_set	...
molecule_kinds	...
molecule_kind_set	...
local_molecules	...
para_env	...
colvar_p	...
shell_particles	...
core_particles	...
gci	...
multipoles	...
natom	...
nparticle	...
ncore	...
nshell	...
nkind	...
atprop	...
virial	...
results	...
cell	...

History: 08.2003 created [fawzi] 22.11.2010 (MK)

Author: Fawzi Mohamed

Definition at line 338 of file cp_subsys_types.F.

◆ pack_subsys_particles()

subroutine, public cp_subsys_types::pack_subsys_particles	(	type(cp_subsys_type), intent(in)	subsys,
		real(kind=dp), dimension(:), intent(out), optional	f,
		real(kind=dp), dimension(:), intent(out), optional	r,
		real(kind=dp), dimension(:), intent(out), optional	s,
		real(kind=dp), dimension(:), intent(out), optional	v,
		real(kind=dp), intent(in), optional	fscale,
		type(cell_type), optional, pointer	cell
	)

Pack components of a subsystem particle sets into a single vector.

Parameters

subsys	...
f	...
r	...
s	...
v	...
fscale	...
cell	...

Date: 19.11.10

Author: Matthias Krack (MK)

Version: 1.0

Note: It is assumed that f, r, s, or v are properly allocated already

Definition at line 444 of file cp_subsys_types.F.

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◆ unpack_subsys_particles()

subroutine, public cp_subsys_types::unpack_subsys_particles	(	type(cp_subsys_type), intent(in)	subsys,
		real(kind=dp), dimension(:), intent(in), optional	f,
		real(kind=dp), dimension(:), intent(in), optional	r,
		real(kind=dp), dimension(:), intent(in), optional	s,
		real(kind=dp), dimension(:), intent(in), optional	v,
		real(kind=dp), intent(in), optional	fscale,
		type(cell_type), optional, pointer	cell
	)

Unpack components of a subsystem particle sets into a single vector.

Parameters

subsys	...
f	...
r	...
s	...
v	...
fscale	...
cell	...

Date: 19.11.10

Author: Matthias Krack (MK)

Version: 1.0

Definition at line 594 of file cp_subsys_types.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ cp_subsys_retain()

◆ cp_subsys_release()

◆ cp_subsys_set()

◆ cp_subsys_get()

◆ pack_subsys_particles()

◆ unpack_subsys_particles()