Revision
144 -
Directory Listing
Modified
Tue May 15 12:13:31 2007 UTC
(15 years ago)
by
duarte
NEW FEATURE: Read and write graphs from file fully implemented.
Refactored read_contacts_from_file to read_graph_from_file. Now can read other fields as well as contacts. Also gets nodes if sequence present
New method write_graph_to_file
Revision
143 -
Directory Listing
Modified
Tue May 15 10:06:47 2007 UTC
(15 years ago)
by
duarte
FIXED BUG: last commit didn't fix bug correctly:
Changed the ContactMap constructor to put into residueNums and residueTypes nums from 1 to maximum of residues.keySet()
Made public accode and chain fields in Graph
Revision
142 -
Directory Listing
Modified
Tue May 15 08:33:44 2007 UTC
(15 years ago)
by
duarte
FIXED BUG: getCM wasn't working well when reading from db and there were unobserved residues
Now setting the sequence to blank when reading from db. Also when reading from file (still nodes reading is not implemented)
In ContactMap constructor different handling when sequence is blank
Revision
141 -
Directory Listing
Modified
Mon May 14 15:51:54 2007 UTC
(15 years ago)
by
duarte
Changed input in constructor for reading from db: chain->chaincode
Now getgraphid initialises too the internal chain code (pchain_code from graph db)
Revision
140 -
Directory Listing
Modified
Mon May 14 15:34:21 2007 UTC
(15 years ago)
by
stehr
Made Pdb.acccode public
Revision
139 -
Directory Listing
Modified
Mon May 14 15:29:08 2007 UTC
(15 years ago)
by
duarte
Changed default accode and chaincode to "Unknown" when reading from pdb file
Revision
138 -
Directory Listing
Modified
Mon May 14 14:58:29 2007 UTC
(15 years ago)
by
duarte
FIXED BUG: wasn't setting the chain field when reading from msdsd
Revision
137 -
Directory Listing
Modified
Mon May 14 14:53:09 2007 UTC
(15 years ago)
by
stehr
Made chain field in PDB class public
Revision
136 -
Directory Listing
Modified
Mon May 14 14:50:44 2007 UTC
(15 years ago)
by
duarte
FIXED BUG: pdb data load from msdsd wasn't working for NULL chaincodes
Revision
135 -
Directory Listing
Modified
Mon May 14 09:49:04 2007 UTC
(15 years ago)
by
duarte
NEW FUNCTIONALITY: reading of graph from db is fully implemented for all cases
New chain member variable in the Info classes, read in get_asym_id (Pdbase) and in get_chain_id (Msdsd)
Reading chain also in Pdb in read_pdb_data_from_file
Not reading chain anymore in read_atomData of PdbaseInfo
Added oneletter2threeletter and getoneletter2threeletter to AA class
Changes in Graph:
- added db static vars and getUserName method
- new member variables graphid and sm_id
- new method read_graph_from_db to read contacts, nodes (and sequence from nodes) from db
- new method getgraphid
New Exception class GraphIdNotFoundError
Revision
134 -
Directory Listing
Modified
Mon May 14 07:52:10 2007 UTC
(15 years ago)
by
duarte
Implemented basic reading contacts from file
Revision
133 -
Directory Listing
Modified
Fri May 11 09:37:38 2007 UTC
(15 years ago)
by
duarte
New functionality: now can create a Pdb object passing a model serial for NMR structures. Not implemented when reading from pdb files!
Revision
131 -
Directory Listing
Modified
Thu May 10 15:53:14 2007 UTC
(15 years ago)
by
duarte
2 new convenience methods: getBoolMatrix and getIntMatrix
Got rid of method to print constraint equations, was useless
Revision
130 -
Directory Listing
Modified
Thu May 10 15:52:24 2007 UTC
(15 years ago)
by
duarte
NEW FEATURE: reading pdb data from msdsd
New classes MsdsdInfo and its exception classes
FIXED BUG in dump2pdbfile in Pdb: was not sorting the atom lines
Revision
129 -
Directory Listing
Modified
Thu May 10 13:12:32 2007 UTC
(15 years ago)
by
duarte
NEW FUNCTIONALITY: can retrieve now a ContactMap object from a Graph object
New method getCM in Graph. New member variables: sequence, accode, chain, nodes, directed
Passing more data from Pdb to Graph in get_graph
New constructor in ContactMap
Revision
128 -
Directory Listing
Modified
Wed May 9 16:29:39 2007 UTC
(15 years ago)
by
duarte
ContactMap and EdgeState classes moved here from CMPredict repository
Revision
127 -
Directory Listing
Modified
Wed May 9 14:54:02 2007 UTC
(15 years ago)
by
duarte
Implemented read of pdb data from pdb file.
FIXED BUG in dumping of pdb file. Was missing end of line in atom lines
Added more tests in testPdb
Revision
126 -
Directory Listing
Modified
Wed May 9 12:04:35 2007 UTC
(15 years ago)
by
duarte
MYSQLUSER now taken from unix name with new getUserName method
Revision
124 -
Directory Listing
Modified
Wed May 9 11:57:24 2007 UTC
(15 years ago)
by
duarte
Added error handling for PdbaseInfo: 2 new exception classes
Revision
123 -
Directory Listing
Added
Wed May 9 10:45:53 2007 UTC
(15 years ago)
by
duarte
Initial commit of the proteinstructure package. Contains classes to use pdb protein structures