diff --git a/molecular_interaction_rules/molecular_database.py b/molecular_interaction_rules/molecular_database.py index f67e32f..6a8c0ca 100644 --- a/molecular_interaction_rules/molecular_database.py +++ b/molecular_interaction_rules/molecular_database.py @@ -113,6 +113,7 @@ ## Organosulfur +from molecular_interaction_rules.molecules.non_aromatic.organosulfur.dithiolane import Dithiolane from molecular_interaction_rules.molecules.non_aromatic.organosulfur.dimethyl_sulfone import DimethylSulfone from molecular_interaction_rules.molecules.non_aromatic.organosulfur.dimethyl_sulfoxide import DimethylSulfoxide from molecular_interaction_rules.molecules.non_aromatic.organosulfur.dimethyl_trithiocarbonate import DimethylTrithiocarbonate diff --git a/molecular_interaction_rules/molecules/non_aromatic/organosulfur/diothiolane.py b/molecular_interaction_rules/molecules/non_aromatic/organosulfur/diothiolane.py new file mode 100644 index 0000000..5236a57 --- /dev/null +++ b/molecular_interaction_rules/molecules/non_aromatic/organosulfur/diothiolane.py @@ -0,0 +1,75 @@ +#!/usr/bin/env python3 +# +# Lennard-Jones-Drill-2: Dithiolane +# --------------------------------- + +# Imports +# ------- + +import textwrap + +class Dithiolane(object): + + def __init__(self): + + self.resi_name = 'MESH' + + def get_monomer_a_species(self): + + ''' + + Get the Monomer A Species + + ''' + + monomer_a_species = { + } + + return monomer_a_species + + def get_sulphur_hetereoatom(self): + + zmatrix = '''\ + S11 + S12 S11 2.1492 + C11 S12 1.8415 S11 94.9681 + C12 C11 1.5287 S12 108.1008 S11 -28.2456 + H11 C12 1.1043 C11 110.1289 S12 173.1128 + H12 C12 1.1009 C11 109.8789 S12 -66.6192 + C13 S11 1.8415 S12 94.9680 C11 -0.0003 + H13 C13 1.1011 S11 106.2198 S12 148.9234 + H14 C13 1.1009 S11 109.4742 S12 -92.8470 + H15 C11 1.1011 S12 106.2199 S11 -148.9227 + H16 C11 1.1009 S12 109.4741 S11 92.8477 + X11 S11 1.0000 S12 90.0000 C11 0.0000 + ''' + + atom_name = [] + return textwrap.dedent(zmatrix), atom_name + + def get_monomer_a(self): + + zmatrix = '''\ + ''' + + atom_name = [ + ] + + return textwrap.dedent(zmatrix), atom_name + + def get_monomer_b_species(self): + + monomer_b_species = { + } + + return monomer_b_species + + def get_monomer_b(self): + + zmatrix = '''\ + ''' + + atom_name = [ + ] + + return textwrap.dedent(zmatrix), atom_name