Author: bugman
Date: Fri Jul 4 16:06:02 2008
New Revision: 6669
URL: http://svn.gna.org/viewcvs/relax?rev=6669&view=rev
Log:
Added the ave arg to all atom_loop() methods to allow just the average
properties to be returned.
Modified:
branches/rdc_analysis/generic_fns/structure/api_base.py
branches/rdc_analysis/generic_fns/structure/internal.py
branches/rdc_analysis/generic_fns/structure/scientific.py
Modified: branches/rdc_analysis/generic_fns/structure/api_base.py
URL:
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/api_base.py?rev=6669&r1=6668&r2=6669&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/api_base.py (original)
+++ branches/rdc_analysis/generic_fns/structure/api_base.py Fri Jul 4
16:06:02 2008
@@ -104,7 +104,7 @@
raise RelaxImplementError
- def atom_loop(self, atom_id=None, str_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False):
+ def atom_loop(self, atom_id=None, str_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False, ave=False):
"""Prototype generator method stub for looping over all atoms in the
structural data object.
This method should be designed as a generator
(http://www.python.org/dev/peps/pep-0255/).
@@ -147,6 +147,9 @@
@keyword pos_flag: A flag which if True will cause the
atomic position to be
yielded.
@type pos_flag: bool
+ @keyword ave: A flag which if True will result in this
method returning the
+ average atom properties across all
loaded structures.
+ @type ave: bool
@return: A tuple of atomic information, as
described in the docstring.
@rtype: tuple consisting of optional molecule
name (str), residue number
(int), residue name (str), atom number
(int), atom name(str),
Modified: branches/rdc_analysis/generic_fns/structure/internal.py
URL:
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/internal.py?rev=6669&r1=6668&r2=6669&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/internal.py (original)
+++ branches/rdc_analysis/generic_fns/structure/internal.py Fri Jul 4
16:06:02 2008
@@ -374,7 +374,7 @@
struct.bonded[index2].append(index1)
- def atom_loop(self, atom_id=None, str_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False):
+ def atom_loop(self, atom_id=None, str_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False, ave=False):
"""Generator function for looping over all atoms in the internal
relax structural object.
@keyword atom_id: The molecule, residue, and atom
identifier string. Only atoms
@@ -402,6 +402,9 @@
@keyword pos_flag: A flag which if True will cause the
atomic position to be
yielded.
@type pos_flag: bool
+ @keyword ave: A flag which if True will result in this
method returning the
+ average atom properties across all
loaded structures.
+ @type ave: bool
@return: A tuple of atomic information, as
described in the docstring.
@rtype: tuple consisting of optional molecule
name (str), residue number
(int), residue name (str), atom number
(int), atom name(str),
Modified: branches/rdc_analysis/generic_fns/structure/scientific.py
URL:
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/scientific.py?rev=6669&r1=6668&r2=6669&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/scientific.py (original)
+++ branches/rdc_analysis/generic_fns/structure/scientific.py Fri Jul 4
16:06:02 2008
@@ -199,7 +199,7 @@
yield res, res.number, res.name
- def atom_loop(self, atom_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False):
+ def atom_loop(self, atom_id=None, model_num_flag=False,
mol_name_flag=False, res_num_flag=False, res_name_flag=False,
atom_num_flag=False, atom_name_flag=False, element_flag=False,
pos_flag=False, ave=False):
"""Generator function for looping over all atoms in the Scientific
Python data objects.
@keyword atom_id: The molecule, residue, and atom
identifier string. Only atoms
@@ -223,6 +223,9 @@
@keyword pos_flag: A flag which if True will cause the
atomic position to be
yielded.
@type pos_flag: bool
+ average atom properties across all
loaded structures.
+ @type ave: bool
+ @return: A tuple of atomic information, as
described in the docstring.
@return: A tuple of atomic information, as
described in the docstring.
@rtype: tuple consisting of optional molecule
name (str), residue number
(int), residue name (str), atom number
(int), atom name(str),
r6669 - in /branches/rdc_analysis/generic_fns/structure: api_base.py internal.py scientific.py