molecules.F90 File Reference

Fragment(s) and molecule(s) analysis. More...

Go to the source code of this file.

Functions/Subroutines
logical function	add_mol (this_mol, mol_id, step_id)
logical function	add_ato (this_mol, atom_id)
recursive subroutine	setmol (this_mol, toglin, stmb, molcount, the_step, the_atom, the_id)
integer(kind=c_int) function	molecules (frag_and_mol, allbonds)

Detailed Description

Fragment(s) and molecule(s) analysis.

Author

Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file molecules.F90.

Function/Subroutine Documentation

add_ato()

logical function add_ato	(	type (mol), intent(inout), pointer	this_mol,
		integer, intent(in)	atom_id )

Definition at line 64 of file molecules.F90.

add_mol()

logical function add_mol	(	type (mol), intent(inout), pointer	this_mol,
		integer, intent(in)	mol_id,
		integer, intent(in)	step_id )

Definition at line 21 of file molecules.F90.

molecules()

integer (kind=c_int) function molecules	(	integer (kind=c_int), intent(in)	frag_and_mol,
		integer (kind=c_int), intent(in)	allbonds )

Definition at line 154 of file molecules.F90.

setmol()

recursive subroutine setmol	(	type (mol), intent(inout), pointer	this_mol,
		integer, dimension(na), intent(inout)	toglin,
		integer, intent(inout)	stmb,
		integer, intent(inout)	molcount,
		integer, intent(in)	the_step,
		integer, intent(in)	the_atom,
		integer, intent(in)	the_id )

Definition at line 92 of file molecules.F90.