analyze_subroutines Module Reference

Module containing several subroutines that are used in other tools. More...

Functions/Subroutines
subroutine	prepare_read_traj (traj, traj_file_i, trajf, tot_nlines)
	Small subroutine that helps in preparing the data for reading in a trajectory, and reading the header. More...
subroutine	cluster_listcomplexe (this, basecl, prot_type, position, orient_x, orient_y, array_energy, array_integer, list_atom_surf_fixed)
	Creating clusters of complexes, based on RMSD. More...
subroutine	rmsd (rm2, prot, coords1, com2, orientX2, orientY2)
	Calculate real, all-atom RMSD between two solutes (here, for simplicity, only the solvent accessible atoms are used) More...

Detailed Description

Module containing several subroutines that are used in other tools.

Function/Subroutine Documentation

cluster_listcomplexe()

subroutine analyze_subroutines::cluster_listcomplexe	(	type ( listcomplexe )	this,
		type ( record )	basecl,
		integer, intent(in)	prot_type,
		real ( kind=8 ), dimension ( 3 ), intent(in)	position,
		real ( kind=8 ), dimension ( 3 ), intent(in)	orient_x,
		real ( kind=8 ), dimension ( 3 ), intent(in)	orient_y,
		real ( kind=8 ), dimension ( : ), intent(in)	array_energy,
		integer, dimension ( 4 ), intent(in)	array_integer,
		real ( kind = 8 ), dimension ( :,: ), pointer	list_atom_surf_fixed
	)

Creating clusters of complexes, based on RMSD.

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prepare_read_traj()

subroutine analyze_subroutines::prepare_read_traj	(	type ( record ), intent(inout)	traj,
		integer, intent(in)	traj_file_i,
		character ( 128 ), intent(in)	trajf,
		integer, intent(out)	tot_nlines
	)

Small subroutine that helps in preparing the data for reading in a trajectory, and reading the header.

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rmsd()

subroutine analyze_subroutines::rmsd	(	real ( kind = 8 ), intent(out)	rm2,
		type( protein ), intent(in)	prot,
		real ( kind = 8 ), dimension ( :,: ), intent(in)	coords1,
		real ( kind = 8 ), dimension ( 3 ), intent(in)	com2,
		real ( kind = 8 ), dimension ( 3 ), intent(in)	orientX2,
		real ( kind = 8 ), dimension ( 3 ), intent(in)	orientY2
	)

Calculate real, all-atom RMSD between two solutes (here, for simplicity, only the solvent accessible atoms are used)

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