Commit ee28ce7f authored by Fabrice  ALLAIN's avatar Fabrice ALLAIN
Browse files

Added empty test files

parent 91ebaf02
......@@ -27,4 +27,4 @@ $Revision: 1.1.1.1 $
$Date: 2010/03/23 15:27:24 $
"""
from core import *
\ No newline at end of file
from aria.core import *
......@@ -825,7 +825,8 @@ def convert_data(filename, create_template=0, use_ccpn=0):
converter.convert(filename)
# TODO: Smarter project template (the actual template is hard coded)
# TODO: Smarter project template (the actual template is hard coded) based on
# XSD or DTD scheme
def write_project_template(filename):
"""
......
......@@ -75,7 +75,7 @@ SPECTRUM_AMBIGUITIES = [SPECTRUM_AMBIGUITY_INTRA,
CCPN_XML_TEMPLATE = \
'''<!DOCTYPE conversion SYSTEM "conversion1.0.dtd">
<!--#################### Conversion ##################################
<!--##################### Conversion ##################################
Template xml file for data conversion. Fill out the necessary fields
between the quotation marks "". Leave optional fields that you do
......@@ -85,7 +85,7 @@ CCPN_XML_TEMPLATE = \
<conversion>
<!--################### Project definition ###########################
<!--#################### Project definition ###########################
Defines the CCP project name and file.
......@@ -112,7 +112,7 @@ CCPN_XML_TEMPLATE = \
naming_system = "auto">
</project>
<!--################## Molecular system definition ####################
<!--################### Molecular system definition ####################
Defines the molecular system (e.g. a monomer, a dimer, a ligand-
protein complex, ...), and the molecules that compose it.
......@@ -121,7 +121,7 @@ CCPN_XML_TEMPLATE = \
<molecularSystem> block. Have to do this to create a dimer (use
a different segID in this case).
### Molecule #####
#### Molecule #####
Type of the molecule can be either "protein", "DNA", "RNA".
Currently only polymers are handled.
......@@ -165,12 +165,12 @@ CCPN_XML_TEMPLATE = \
'''
CCPN_SPECTRUM_BLOCK = \
'''<!--################## Spectrum definition ###########################
'''<!--################### Spectrum definition ###########################
Defines the spectra and the chemical shift list and peak list
associated with it.
## spectrum ###
### spectrum ###
Add/remove spectra by copying/deleting the <spectrum> block.
......@@ -185,13 +185,13 @@ CCPN_SPECTRUM_BLOCK = \
dataFilesFormat has to be one of:
["Ansig","NmrView","Pronto","Sparky","XEasy"]
## chemicalShifts ###
### chemicalShifts ###
Note that if filename = "" the values will be calculated from the
assignments in the peak list (notably for Ansig format this is
necessary). This will only work for fully assigned peak lists.
## peakList ###
### peakList ###
The entry for the 1st and the 2nd proton should always be present
and should be a number (1, 2, 3, or 4) that corresponds to the relevant
......@@ -200,7 +200,7 @@ CCPN_SPECTRUM_BLOCK = \
same way (note that hetero1 corresponds to the hetero dimension linked
to proton1).
## peakListAssignments ###
### peakListAssignments ###
Can only be used with .assign files from XEasy. Set filename to "" for
all other cases.
......@@ -1868,6 +1868,9 @@ class NoeList(AriaBaseClass):
if ambiguity == SPECTRUM_AMBIGUITY_INTER or peak_ambiguity == SPECTRUM_AMBIGUITY_INTER:
if cross_peak.getProton1Assignments():
shift_attrs = {'Proton2': 'p2', 'Hetero2': 'h2'}
seg = cross_peak.getProton1Assignments()[0].getAtoms()[0].getSegid()
if seg == s:
continue
else:
shift_attrs = {'Proton1': 'p1', 'Hetero1': 'h1'}
......
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