topology_psf Module Reference

Functionality to read in PSF topologies and convert it into local data structures. More...

Functions/Subroutines
subroutine, public	read_topology_psf (filename, topology, para_env, subsys_section, psf_type)
	Read PSF topology file Teodoro Laino - Introduced CHARMM31 EXT PSF standard format. More...
subroutine, public	psf_post_process (topology, subsys_section)
	Post processing of PSF informations. More...
subroutine, public	idm_psf (topology, section, subsys_section)
	Input driven modification (IDM) of PSF defined structures. More...
subroutine, public	write_topology_psf (file_unit, topology, subsys_section, force_env_section)
	Teodoro Laino - 01.2006 Write PSF topology file in the CHARMM31 EXT standard format. More...

Detailed Description

Functionality to read in PSF topologies and convert it into local data structures.

Author

ikuo tlaino 10.2006

Function/Subroutine Documentation

read_topology_psf()

subroutine, public topology_psf::read_topology_psf	(	character(len=*), intent(in)	filename,
		type(topology_parameters_type), intent(inout)	topology,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	subsys_section,
		integer, intent(in)	psf_type
	)

Read PSF topology file Teodoro Laino - Introduced CHARMM31 EXT PSF standard format.

Parameters

filename	...
topology	...
para_env	...
subsys_section	...
psf_type	...

History

04-2007 Teodoro Laino - Zurich University [tlaino] This routine should contain only information read from the PSF format and all post_process should be performef in the psf_post_process

Definition at line 79 of file topology_psf.F.

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psf_post_process()

subroutine, public topology_psf::psf_post_process	(	type(topology_parameters_type), intent(inout)	topology,
		type(section_vals_type), pointer	subsys_section
	)

Post processing of PSF informations.

Parameters

topology	...
subsys_section	...

Definition at line 416 of file topology_psf.F.

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idm_psf()

subroutine, public topology_psf::idm_psf	(	type(topology_parameters_type), intent(inout)	topology,
		type(section_vals_type), pointer	section,
		type(section_vals_type), pointer	subsys_section
	)

Input driven modification (IDM) of PSF defined structures.

Parameters

topology	...
section	...
subsys_section	...

Author

Teodoro Laino - Zurich University 04.2007

Definition at line 562 of file topology_psf.F.

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write_topology_psf()

subroutine, public topology_psf::write_topology_psf	(	integer, intent(in)	file_unit,
		type(topology_parameters_type), intent(inout)	topology,
		type(section_vals_type), pointer	subsys_section,
		type(section_vals_type), pointer	force_env_section
	)

Teodoro Laino - 01.2006 Write PSF topology file in the CHARMM31 EXT standard format.

Parameters

file_unit	...
topology	...
subsys_section	...
force_env_section	...

Definition at line 721 of file topology_psf.F.

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