force_fields_input Module Reference

Functions/Subroutines
subroutine, public	read_lj_section (nonbonded, section, start)
	Reads the LJ section.
subroutine, public	read_wl_section (nonbonded, section, start)
	Reads the WILLIAMS section.
subroutine, public	read_gd_section (nonbonded, section, start)
	Reads the GOODWIN section.
subroutine, public	read_gp_section (nonbonded, section, start)
	Reads the GENPOT - generic potential section.
subroutine, public	read_chrg_section (charge_atm, charge, section, start)
	Reads the CHARGE section.
subroutine, public	read_force_field_section (ff_type, para_env, mm_section)
	Reads the force_field input section.

Detailed Description

History

Subroutine input_torsions changed (DG) 05-Dec-2000 Output formats changed (DG) 05-Dec-2000 JGH (26-01-2002) : force field parameters stored in tables, not in matrices. Input changed to have parameters labeled by the position and not atom pairs (triples etc) Teo (11.2005) : Moved all information on force field pair_potential to a much lighter memory structure Teo 09.2006 : Split all routines force_field I/O in a separate file

Author

CJM

Function/Subroutine Documentation

read_lj_section()

subroutine, public force_fields_input::read_lj_section	(	type(pair_potential_p_type), pointer	nonbonded,
		type(section_vals_type), pointer	section,
		integer, intent(in)	start
	)

Reads the LJ section.

Parameters

nonbonded	...
section	...
start	...

Author

teo

Definition at line 873 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

read_wl_section()

subroutine, public force_fields_input::read_wl_section	(	type(pair_potential_p_type), pointer	nonbonded,
		type(section_vals_type), pointer	section,
		integer, intent(in)	start
	)

Reads the WILLIAMS section.

Parameters

nonbonded	...
section	...
start	...

Author

teo

Definition at line 916 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

read_gd_section()

subroutine, public force_fields_input::read_gd_section	(	type(pair_potential_p_type), pointer	nonbonded,
		type(section_vals_type), pointer	section,
		integer, intent(in)	start
	)

Reads the GOODWIN section.

Parameters

nonbonded	...
section	...
start	...

Author

teo

Definition at line 960 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

read_gp_section()

subroutine, public force_fields_input::read_gp_section	(	type(pair_potential_p_type), pointer	nonbonded,
		type(section_vals_type), pointer	section,
		integer, intent(in)	start
	)

Reads the GENPOT - generic potential section.

Parameters

nonbonded	...
section	...
start	...

Author

Teodoro Laino - 10.2006

Definition at line 1374 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

read_chrg_section()

subroutine, public force_fields_input::read_chrg_section	(	character(len=default_string_length), dimension(:), pointer	charge_atm,
		real(kind=dp), dimension(:), pointer	charge,
		type(section_vals_type), pointer	section,
		integer, intent(in)	start
	)

Reads the CHARGE section.

Parameters

charge_atm	...
charge	...
section	...
start	...

Author

teo

Definition at line 1850 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function:

read_force_field_section()

subroutine, public force_fields_input::read_force_field_section	(	type(force_field_type), intent(inout)	ff_type,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	mm_section
	)

Reads the force_field input section.

Parameters

ff_type	...
para_env	...
mm_section	...

History

JGH (30.11.2001) : moved determination of setup variables to molecule_input

Author

CJM

Definition at line 2353 of file force_fields_input.F.

Here is the call graph for this function:

Here is the caller graph for this function: