Public Member Functions
def	__init__

def	copy

def	reduceContact

Public Attributes
	res1

	res2

	index1

	index2

	atomContactList

	Ncontacts

	Nhbonds

Detailed Description

Definition at line 23 of file calccontacts.py.

Constructor & Destructor Documentation

def calccontacts.resContact.__init__	(	self,
		partnerA_res,
		partnerB_res,
		atomContactList
	)

Definition at line 24 of file calccontacts.py.

Member Function Documentation

def calccontacts.resContact.copy ( self )

Definition at line 38 of file calccontacts.py.

References calccontacts.resContact.atomContactList, ObjexxFCL.len(), and basic::options::OptionKeys::relax::range.range.

Referenced by loadPDB.Protein.transformall().

def calccontacts.resContact.reduceContact	(	self,
		res
	)

This changes the form of resContact from a contact-map type format
to a contact-profile type format.  A contact map is a list of
contacts, whereas a contact profile is a list of residues with
their contacts.

In a contact profile, each residue only needs to know which other
residues it contacts, not the complete resContact format.

When creating a contact profile, each contact in the map is added
to both residues involved.  This means changing the format from:

i-j
i-k
i-l
j-k
j-l
j-m

(list/map format)

to

i-j,k,l
j-i,k,l,m

(profile format)

For example, for residue i, I want to keep only the info for j,k, and
l since I already have the info for residue i

for residue j, I want to keep only the information for k,l, and m.  For
the i-j contact it is more complicated because I need to invert the
order to j-i before removing residue j.

Ex. for i-j contact

1) make one copy
2) delete the info for residue i ('res1', 'index1')
3) add contact to residue i

4) make another copy
5a) invert identity of res1/res2, index1/index2
 b) invert each of the atom contacts
6) delete res1, index1 which now match j.

Input parameter res determines which option is picked
If 'res1', carry out steps 1-3
If 'res2', carry out steps 4-6.

Definition at line 47 of file calccontacts.py.

References calccontacts.resContact.atomContactList, calccontacts.resContact.index1, calccontacts.resContact.index2, calccontacts.resContact.res1, and calccontacts.resContact.res2.