Representation of the system.

This class creates the molecular hierarchies, representation, sequence connectivity for the various involved proteins and nucleic acid macromolecules:

Create a protein, DNA or RNA, represent it as a set of connected balls of appropriate radii and number of residues, pdb at given resolution(s), or ideal helices.

To initialize the class:

m the model upperharmonic Bool This flag uses either harmonic (False) or upperharmonic (True) in the intra-pair connectivity restraint. Default is True. disorderedlength Bool This flag uses either disordered length calculated for random coil peptides (True) or zero surface-to-surface distance between beads (False) as optimal distance for the sequence connectivity restraint. Default is False.

How to use the SimplifiedModel class (typical use):

see test/test_hierarchy_contruction.py

examples:

1) Create a chain of helices and flexible parts

c_1_119 =self.add_component_necklace("prot1",1,119,20) c_120_131 =self.add_component_ideal_helix("prot1",resolutions=[1,10],resrange=(120,131)) c_132_138 =self.add_component_beads("prot1",[(132,138)]) c_139_156 =self.add_component_ideal_helix("prot1",resolutions=[1,10],resrange=(139,156)) c_157_174 =self.add_component_beads("prot1",[(157,174)]) c_175_182 =self.add_component_ideal_helix("prot1",resolutions=[1,10],resrange=(175,182)) c_183_194 =self.add_component_beads("prot1",[(183,194)]) c_195_216 =self.add_component_ideal_helix("prot1",resolutions=[1,10],resrange=(195,216)) c_217_250 =self.add_component_beads("prot1",[(217,250)])

self.set_rigid_body_from_hierarchies(c_120_131) self.set_rigid_body_from_hierarchies(c_139_156) self.set_rigid_body_from_hierarchies(c_175_182) self.set_rigid_body_from_hierarchies(c_195_216)

clist=[c_1_119,c_120_131,c_132_138,c_139_156,c_157_174,c_175_182,c_183_194,c_195_216, c_217_250]

self.set_chain_of_super_rigid_bodies(clist,2,3)

self.set_super_rigid_bodies(["prot1"])

Note

This class is only available in Python.