group VdW and test charges(for ECM) define predefined values which can be overwritten by the user (add_atoms file) More...
Data Types | |
type | atom_tcharge |
Make a separate group for test_charge values. More... | |
type | atom_van |
For VdW values. More... | |
type | type_van |
Regroup VdW and test charges in one object. More... | |
Public Member Functions | |
subroutine | new_atom (this, name, resid, vdw) |
subroutine | new_tcharge (this, name, resid, tcharge) |
subroutine | set_default_testcharges (this, nb_line_tcharge) |
subroutine | init_van (this) |
subroutine | delete_van (this) |
subroutine | read_add_file (this, nb_line_vdw, nb_line_tcharge) |
Read add_atoms file. copy from read_input_file style. More... | |
subroutine | get_vdw (this, atom_name, vdw_value) |
subroutine | get_test_charge (this, atom_name, residue_name, charge) |
subroutine | print_array_atom (this) |
group VdW and test charges(for ECM) define predefined values which can be overwritten by the user (add_atoms file)
subroutine mod_van::read_add_file | ( | type ( type_van ) | this, |
integer, intent(out) | nb_line_vdw, | ||
integer, intent(out) | nb_line_tcharge | ||
) |
Read add_atoms file.
copy from read_input_file style.
this | : instance of mod_van |
nb_line_vdw,nb_line_tcharge | : number of input read from add_atoms |