extended_system_mapping Module Reference

Functions/Subroutines
subroutine, public	nhc_to_barostat_mapping (simpar, nhc)
	Creates the thermostatting for the barostat. More...
subroutine, public	nhc_to_particle_mapping (thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)
	Creates the thermostatting maps. More...
subroutine, public	nhc_to_particle_mapping_slow (thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)
	Creates the thermostatting maps. More...
subroutine, public	nhc_to_particle_mapping_fast (thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)
	Creates the thermostatting maps. More...
subroutine, public	nhc_to_shell_mapping (thermostat_info, simpar, local_molecules, molecule_set, molecule_kind_set, nhc, para_env, gci)
	... More...

Detailed Description

History

CJM, 20-Feb-01 JGH (10-Mar-2001) CJM (10-Apr-2001)

Author

CJM

Function/Subroutine Documentation

nhc_to_barostat_mapping()

subroutine, public extended_system_mapping::nhc_to_barostat_mapping	(	type(simpar_type), pointer	simpar,
		type(lnhc_parameters_type), pointer	nhc
	)

Creates the thermostatting for the barostat.

Parameters

simpar	...
nhc	...

History

CJM, 20-Feb-01 : nhc structure allocated to zero when not in use JGH (10-Mar-2001) : set nhc variables to zero when not in use

Author

CJM

Definition at line 59 of file extended_system_mapping.F.

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nhc_to_particle_mapping()

subroutine, public extended_system_mapping::nhc_to_particle_mapping	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(lnhc_parameters_type), pointer	nhc,
		type(mp_para_env_type), pointer	para_env,
		type(global_constraint_type), pointer	gci
	)

Creates the thermostatting maps.

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
nhc	...
para_env	...
gci	...

History

29-Nov-00 (JGH) correct counting of DOF if constraints are off CJM, 20-Feb-01 : nhc structure allocated to zero when not in use JGH (10-Mar-2001) : set nhc variables to zero when not in use CJM(10-NOV-2001) : New parallelization with new molecule structures Teodoro Laino 09.2007 [tlaino] - University of Zurich - cleaning and updating

Author

CJM

Definition at line 132 of file extended_system_mapping.F.

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nhc_to_particle_mapping_slow()

subroutine, public extended_system_mapping::nhc_to_particle_mapping_slow	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(lnhc_parameters_type), pointer	nhc,
		type(mp_para_env_type), pointer	para_env,
		type(global_constraint_type), pointer	gci
	)

Creates the thermostatting maps.

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
nhc	...
para_env	...
gci	...

History

Author

CJM

Definition at line 298 of file extended_system_mapping.F.

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nhc_to_particle_mapping_fast()

subroutine, public extended_system_mapping::nhc_to_particle_mapping_fast	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(lnhc_parameters_type), pointer	nhc,
		type(mp_para_env_type), pointer	para_env,
		type(global_constraint_type), pointer	gci
	)

Creates the thermostatting maps.

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
nhc	...
para_env	...
gci	...

History

Author

CJM

Definition at line 393 of file extended_system_mapping.F.

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nhc_to_shell_mapping()

subroutine, public extended_system_mapping::nhc_to_shell_mapping	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(lnhc_parameters_type), pointer	nhc,
		type(mp_para_env_type), pointer	para_env,
		type(global_constraint_type), pointer	gci
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule_set	...
molecule_kind_set	...
nhc	...
para_env	...
gci	...

Definition at line 555 of file extended_system_mapping.F.

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