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... | |
Module containing several subroutines that are used in other tools.
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.
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.
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)