SDA (SDA flex)  7.2
Simulation of Diffusional Association
Functions/Subroutines
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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