Author: bugman
Date: Thu Mar 8 09:36:23 2007
New Revision: 3127
URL: http://svn.gna.org/viewcvs/relax?rev=3127&view=rev
Log:
Addition of the molecule-residue-spin data classes.
The following classes have been created:
MoleculeList
MoleculeContainer
ResidueList
ResidueContainer
SpinList
SpinContainer
These were modified from the original Residue and ResidueList classes.
Added:
1.3/data/mol_res_spin.py
- copied, changed from r3118, 1.3/data/data_classes.py
Copied: 1.3/data/mol_res_spin.py (from r3118, 1.3/data/data_classes.py)
URL:
http://svn.gna.org/viewcvs/relax/1.3/data/mol_res_spin.py?p2=1.3/data/mol_res_spin.py&p1=1.3/data/data_classes.py&r1=3118&r2=3127&rev=3127&view=diff
==============================================================================
--- 1.3/data/data_classes.py (original)
+++ 1.3/data/mol_res_spin.py Thu Mar 8 09:36:23 2007
@@ -1,6 +1,6 @@
###############################################################################
#
#
-# Copyright (C) 2003-2004, 2006-2007 Edward d'Auvergne
#
+# Copyright (C) 2007 Edward d'Auvergne
#
#
#
# This file is part of the program relax.
#
#
#
@@ -25,76 +25,38 @@
from types import DictType, ListType
+"""The molecule-residue-spin containers."""
-# Empty data container.
-#######################
-class Element:
- def __init__(self):
- """Empty data container."""
+
+# The molecule data.
+###################
+
+class MoleculeList(ListType):
+ """Empty data container for the molecule specific data."""
def __repr__(self):
- # Header.
- text = "%-25s%-100s\n\n" % ("Data structure", "Value")
-
- # Data structures.
- for name in dir(self):
- if match("^_", name):
- continue
- text = text + "%-25s%-100s\n" % (name, `getattr(self, name)`)
-
- # Return the lot.
+ text = "Molecules.\n\n"
+ text = text + "%-8s%-8s%-8s%-10s" % ("Index", "Number", "Name",
"Selected") + "\n"
+ for i in xrange(len(self)):
+ text = text + "%-8i%-8i%-8s%-10i" % (i, self[i].num,
self[i].name, self[i].select) + "\n"
+ text = text + "\nThese can be accessed by typing
'relax_data_store.res[key][index]'.\n"
return text
-# Specific data class.
-######################
+ def add_item(self):
+ """Function for appending an empty container to the list."""
-class SpecificData(DictType):
- def __init__(self):
- """Dictionary type class for specific data."""
+ self.append(MoleculeContainer())
+
+
+class MoleculeContainer:
+ """Class containing all the molecule specific data."""
def __repr__(self):
- text = "Data:\n";
- if len(self) == 0:
- text = text + " {}\n"
- else:
- i = 0
- for key in self.keys():
- if i == 0:
- text = text + " { "
- else:
- text = text + " , "
- text = text + "Key " + `key` + ":\n"
- for name in dir(self[key]):
- if match("^_", name):
- continue
- text = text + " " + name + ", " +
`type(getattr(self[key], name))` + "\n"
- i = i + 1
- text = text + " }\n"
-
- return text
-
-
- def add_item(self, key):
- """Function for adding an empty container to the dictionary."""
-
- self[key] = Element()
-
-
-
-# Residue specific data.
-########################
-
-class Residue(DictType):
- def __init__(self):
- """Class containing all the residue specific data."""
-
-
- def __repr__(self):
- text = "Class containing all the residue specific data.\n\n"
+ text = "Class containing all the molecule specific data.\n\n"
# Empty.
if not len(self):
@@ -102,7 +64,7 @@
# Not empty.
else:
- text = text + "The residue container contains the following
keys:\n"
+ text = text + "The molecule container has the following keys:\n"
for key in self:
text = text + " " + `key` + "\n"
text = text + "\nThese can be accessed by typing
'relax_data_store.res[key]'.\n"
@@ -116,9 +78,12 @@
self[key] = ResidueList()
+
+# The residue data.
+###################
+
class ResidueList(ListType):
- def __init__(self):
- """Empty data container for residue specific data."""
+ """Empty data container for residue specific data."""
def __repr__(self):
@@ -133,4 +98,77 @@
def add_item(self):
"""Function for appending an empty container to the list."""
- self.append(Element())
+ self.append(ResidueContainer())
+
+
+class ResidueContainer:
+ """Class containing all the residue specific data."""
+
+
+ def __repr__(self):
+ text = "Class containing all the residue specific data.\n\n"
+
+ # Empty.
+ if not len(self):
+ text = text + "The class contains no data.\n"
+
+ # Not empty.
+ else:
+ text = text + "The residue container has the following keys:\n"
+ for key in self:
+ text = text + " " + `key` + "\n"
+ text = text + "\nThese can be accessed by typing
'relax_data_store.res[key]'.\n"
+
+ return text
+
+
+ def add_list(self, key):
+ """Function for adding an empty container to the dictionary."""
+
+ self[key] = ResidueList()
+
+
+
+# The spin system data.
+#######################
+
+class SpinList(ListType):
+ """Empty data container for spin system specific data."""
+
+
+ def __repr__(self):
+ text = "Spin systems.\n\n"
+ text = text + "%-8s%-8s%-8s%-10s" % ("Index", "Number", "Name",
"Selected") + "\n"
+ for i in xrange(len(self)):
+ text = text + "%-8i%-8i%-8s%-10i" % (i, self[i].num,
self[i].name, self[i].select) + "\n"
+ text = text + "\nThese can be accessed by typing
'relax_data_store.res[key][index]'.\n"
+ return text
+
+
+ def add_item(self):
+ """Function for appending an empty container to the list."""
+
+ self.append(SpinContainer())
+
+
+class SpinContainer:
+ """Class containing all the spin system specific data."""
+
+
+ def __repr__(self):
+
+ # Intro.
+ text = "Class containing all the spin system specific data.\n\n"
+
+ # Empty.
+ if not len(self):
+ text = text + "The class contains no data.\n"
+
+ # Not empty.
+ else:
+ text = text + "The spin system container has the following
keys:\n"
+ for key in self:
+ text = text + " " + `key` + "\n"
+ text = text + "\nThese can be accessed by typing
'relax_data_store.res[key]'.\n"
+
+ return text
r3127 - /1.3/data/mol_res_spin.py