graph_methods Module Reference

Program to Map on grid the hills spawned during a metadynamics run. More...

Functions/Subroutines
recursive subroutine, public	fes_compute_low (idim, nn, fes, gauss, ind, ind0, nfes, ndim, ngauss, ngrid, iperd)
	Efficiently map the gaussians on the grid.
recursive subroutine, public	fes_write (unit_nr, idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, array)
	Writes the FES on the file.
recursive subroutine, public	fes_only_write (idim, fes, pos, ndim, ngrid, dp_grid, ndw, l_fes_int, unit_nr)
	Writes the FES on the file when stride is requested.
subroutine, public	fes_min (fes, ndim, iperd, ngrid, dp_grid, x0, ndw)
	Finds minima of the FES.
subroutine, public	fes_path (fes, ndim, ngrid, dp_grid, iperd, x0, ndw, mep_input_data, l_int)
	Finds path between two points (a) and (b).
subroutine, public	fes_cube_write (idim, fes, pos, ndim, ngrid, dp_grid, x0, ndw, l_fes_int, file)
	Dump FES with a GAUSSIAN cube format - Useful for multidimensional FES.

Detailed Description

Program to Map on grid the hills spawned during a metadynamics run.

Author

Teodoro Laino [tlaino] - 06.2009

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com 11.2007 - tlaino (University of Zurich): Periodic COLVAR - cleaning. 12.2010 - teodo.nosp@m.ro.l.nosp@m.aino@.nosp@m.gmai.nosp@m.l.com: addition of the MEP for FES

Note

Please report any bug to the author

Function/Subroutine Documentation

fes_compute_low()

recursive subroutine, public graph_methods::fes_compute_low	(	integer, intent(in)	idim,
		integer, dimension(:)	nn,
		real(kind=dp), dimension(:), pointer	fes,
		real(kind=dp), dimension(:, :), pointer	gauss,
		integer, dimension(:)	ind,
		integer, dimension(:)	ind0,
		integer, intent(in)	nfes,
		integer, intent(in)	ndim,
		integer, intent(in)	ngauss,
		integer, dimension(:), pointer	ngrid,
		integer, dimension(:)	iperd )

Efficiently map the gaussians on the grid.

Parameters

idim	...
nn	...
fes	...
gauss	...
ind	...
ind0	...
nfes	...
ndim	...
ngauss	...
ngrid	...
iperd	...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 68 of file graph_methods.F.

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fes_write()

recursive subroutine, public graph_methods::fes_write	(	integer, intent(in)	unit_nr,
		integer, intent(in)	idim,
		real(kind=dp), dimension(:), pointer	fes,
		integer, dimension(:), pointer	pos,
		integer, intent(in)	ndim,
		integer, dimension(:), pointer	ngrid,
		real(kind=dp), dimension(:), pointer	dp_grid,
		real(kind=dp), dimension(:), pointer	x0,
		integer, intent(in)	ndw,
		logical, intent(in)	l_fes_int,
		real(kind=dp), dimension(:), optional	array )

Writes the FES on the file.

Parameters

unit_nr	...
idim	...
fes	...
pos	...
ndim	...
ngrid	...
dp_grid	...
x0	...
ndw	...
l_fes_int	...
array	...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 127 of file graph_methods.F.

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fes_only_write()

recursive subroutine, public graph_methods::fes_only_write	(	integer, intent(in)	idim,
		real(kind=dp), dimension(:), pointer	fes,
		integer, dimension(:), pointer	pos,
		integer, intent(in)	ndim,
		integer, dimension(:), pointer	ngrid,
		real(kind=dp), dimension(:), pointer	dp_grid,
		integer, intent(in)	ndw,
		logical, intent(in)	l_fes_int,
		integer	unit_nr )

Writes the FES on the file when stride is requested.

Parameters

idim	...
fes	...
pos	...
ndim	...
ngrid	...
dp_grid	...
ndw	...
l_fes_int	...
unit_nr	...

History

03.2006 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 213 of file graph_methods.F.

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fes_min()

subroutine, public graph_methods::fes_min	(	real(kind=dp), dimension(:), pointer	fes,
		integer, intent(in)	ndim,
		integer, dimension(:), pointer	iperd,
		integer, dimension(:), pointer	ngrid,
		real(kind=dp), dimension(:), pointer	dp_grid,
		real(kind=dp), dimension(:), pointer	x0,
		integer, intent(in)	ndw )

Finds minima of the FES.

Parameters

fes	...
ndim	...
iperd	...
ngrid	...
dp_grid	...
x0	...
ndw	...

History

06.2009 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 263 of file graph_methods.F.

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fes_path()

subroutine, public graph_methods::fes_path	(	real(kind=dp), dimension(:), pointer	fes,
		integer, intent(in)	ndim,
		integer, dimension(:), pointer	ngrid,
		real(kind=dp), dimension(:), pointer	dp_grid,
		integer, dimension(:), pointer	iperd,
		real(kind=dp), dimension(:), pointer	x0,
		integer, intent(in)	ndw,
		type(mep_input_data_type), intent(in)	mep_input_data,
		logical	l_int )

Finds path between two points (a) and (b).

Parameters

fes	...
ndim	...
ngrid	...
dp_grid	...
iperd	...
x0	...
ndw	...
mep_input_data	...
l_int	...

History

12.2010 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 388 of file graph_methods.F.

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fes_cube_write()

subroutine, public graph_methods::fes_cube_write	(	integer, intent(in)	idim,
		real(kind=dp), dimension(:), pointer	fes,
		integer, dimension(:), pointer	pos,
		integer, intent(in)	ndim,
		integer, dimension(:), pointer	ngrid,
		real(kind=dp), dimension(:), pointer	dp_grid,
		real(kind=dp), dimension(:), pointer	x0,
		integer, intent(in)	ndw,
		logical, intent(in)	l_fes_int,
		character(len=80)	file )

Dump FES with a GAUSSIAN cube format - Useful for multidimensional FES.

Parameters

idim	...
fes	...
pos	...
ndim	...
ngrid	...
dp_grid	...
x0	...
ndw	...
l_fes_int	...
file	...

History

12.2013 created [tlaino] teodoro.laino .at. gmail.com

Author

Teodoro Laino

Definition at line 585 of file graph_methods.F.

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