Author: bugman
Date: Tue Dec 18 10:50:14 2012
New Revision: 18159
URL: http://svn.gna.org/viewcvs/relax?rev=18159&view=rev
Log:
Created the select.domain user function front and backend.
Modified:
branches/frame_order_testing/generic_fns/selection.py
branches/frame_order_testing/user_functions/select.py
Modified: branches/frame_order_testing/generic_fns/selection.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/generic_fns/selection.py?rev=18159&r1=18158&r2=18159&view=diff
==============================================================================
--- branches/frame_order_testing/generic_fns/selection.py (original)
+++ branches/frame_order_testing/generic_fns/selection.py Tue Dec 18 10:50:14
2012
@@ -27,9 +27,9 @@
# relax module imports.
from generic_fns.interatomic import interatomic_loop
-from generic_fns.mol_res_spin import exists_mol_res_spin_data,
generate_spin_id, return_spin, spin_loop
+from generic_fns.mol_res_spin import Selection, exists_mol_res_spin_data,
generate_spin_id, return_spin, spin_loop
from generic_fns import pipes
-from relax_errors import RelaxError, RelaxNoSequenceError
+from relax_errors import RelaxError, RelaxNoDomainError, RelaxNoSequenceError
from relax_io import read_spin_data
from relax_warnings import RelaxNoSpinWarning
from user_functions.data import Uf_tables; uf_tables = Uf_tables()
@@ -361,6 +361,77 @@
spin.select = True
+def sel_domain(domain_id=None, boolean='OR', change_all=False):
+ """Select all spins and interatomic data containers of the given domain.
+
+ @keyword domain_id: The domain ID string.
+ @type domain_id: str or None
+ @param boolean: The boolean operator used to select the spin
systems with. It can be one of 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'.
This will be ignored if the change_all flag is set.
+ @type boolean: str
+ @keyword change_all: A flag which if True will cause all spins and
interatomic data containers outside of the domain to be deselected.
+ @type change_all: bool
+ """
+
+ # Test if the current data pipe exists.
+ pipes.test()
+
+ # Test if the domain is defined.
+ if not hasattr(cdp, 'domain') or domain_id not in cdp.domain:
+ raise RelaxNoDomainError(domain_id)
+
+ # The domain selection object.
+ domain = Selection(cdp.domain[domain_id])
+
+ # Loop over the spins and select as required.
+ for spin, spin_id in spin_loop(return_id=True):
+ # Deselect spins outside of the domain.
+ if spin_id not in domain and change_all:
+ print "out: %s" % spin_id
+ spin.select = False
+
+ # Inside the domain.
+ if spin_id in domain:
+ if boolean == 'OR':
+ print "OR: %s" % spin_id
+ spin.select = spin.select or True
+ elif boolean == 'NOR':
+ spin.select = not (spin.select or True)
+ elif boolean == 'AND':
+ spin.select = spin.select and True
+ elif boolean == 'NAND':
+ spin.select = not (spin.select and True)
+ elif boolean == 'XOR':
+ spin.select = not (spin.select and True) and (spin.select or
True)
+ elif boolean == 'XNOR':
+ spin.select = (spin.select and True) or not (spin.select or
True)
+ else:
+ raise RelaxError("Unknown boolean operator " + repr(boolean))
+
+ # Interatomic data loop.
+ for interatom in interatomic_loop():
+ # Deselect containers outside of the domain.
+ if (interatom.spin_id1 not in domain and interatom.spin_id2 not in
domain) and change_all:
+ interatom.select = False
+
+ # Inside the domain.
+ if interatom.spin_id1 in domain or interatom.spin_id2 in domain:
+ if boolean == 'OR':
+ interatom.select = interatom.select or True
+ elif boolean == 'NOR':
+ interatom.select = not (interatom.select or True)
+ elif boolean == 'AND':
+ interatom.select = interatom.select and True
+ elif boolean == 'NAND':
+ interatom.select = not (interatom.select and True)
+ elif boolean == 'XOR':
+ interatom.select = not (interatom.select and True) and
(interatom.select or True)
+ elif boolean == 'XNOR':
+ interatom.select = (interatom.select and True) or not
(interatom.select or True)
+ else:
+ raise RelaxError("Unknown boolean operator " + repr(boolean))
+
+
+
def sel_interatom(spin_id1=None, spin_id2=None, boolean='OR',
change_all=False):
"""Select specific interatomic data containers.
Modified: branches/frame_order_testing/user_functions/select.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/user_functions/select.py?rev=18159&r1=18158&r2=18159&view=diff
==============================================================================
--- branches/frame_order_testing/user_functions/select.py (original)
+++ branches/frame_order_testing/user_functions/select.py Tue Dec 18 10:50:14
2012
@@ -30,7 +30,7 @@
FD_OPEN = -1
# relax module imports.
-from generic_fns import selection
+from generic_fns import domain, selection
from graphics import WIZARD_IMAGE_PATH
from user_functions.data import Uf_info; uf_info = Uf_info()
from user_functions.objects import Desc_container
@@ -62,30 +62,24 @@
uf.wizard_image = WIZARD_IMAGE_PATH + 'select.png'
-# The select.interatom user function.
-uf = uf_info.add_uf("select.interatom")
-uf.title = "Select specific interatomic data containers."
-uf.title_short = "Interatomic data container selection."
-uf.display = True
-uf.add_keyarg(
- name = "spin_id1",
- py_type = "str",
- arg_type = "spin ID",
- desc_short = "first spin ID string",
- desc = "The spin ID string of the first spin of the interatomic data
container.",
- can_be_none = True
-)
-uf.add_keyarg(
- name = "spin_id2",
- py_type = "str",
- arg_type = "spin ID",
- desc_short = "second spin ID string",
- desc = "The spin ID string of the second spin of the interatomic data
container.",
- can_be_none = True
+# The select.domain user function.
+uf = uf_info.add_uf("select.domain")
+uf.title = "Select all spins and interatomic data containers of a domain."
+uf.title_short = "Selection of whole domains."
+uf.display = True
+uf.add_keyarg(
+ name = "domain_id",
+ py_type = "str",
+ arg_type = "domain ID",
+ desc_short = "domain ID string",
+ desc = "The domain ID string of the domain to select.",
+ wiz_element_type = 'combo',
+ wiz_combo_iter = domain.get_domain_ids,
+ can_be_none = False
)
uf.add_keyarg(
name = "boolean",
- default = "OR",
+ default = "AND",
py_type = "str",
desc_short = "boolean operator",
desc = "The boolean operator specifying how interatomic data containers
should be selected.",
@@ -102,6 +96,71 @@
)
uf.add_keyarg(
name = "change_all",
+ default = True,
+ py_type = "bool",
+ desc_short = "change all flag",
+ desc = "A flag specifying if all non-matching spin and interatomic data
containers should be deselected."
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This will select all spins and interatomic data
containers of a given domain. This is defined by the domain ID string as
specified by the previously executed domain-related user functions.")
+uf.desc.append(selection.boolean_doc)
+# Prompt examples.
+uf.desc.append(Desc_container("Prompt examples"))
+uf.desc[-1].add_paragraph("To select all spins of the domain 'N-dom', simply
type one of:")
+uf.desc[-1].add_prompt("relax> select.domain('N-dom', change_all=True)")
+uf.desc[-1].add_prompt("relax> select.domain(domain_id='N-dom',
change_all=True)")
+uf.desc[-1].add_paragraph("To select all spins of the domain 'N-dom',
preserving the current selections, simply type one of:")
+uf.desc[-1].add_prompt("relax> select.domain('N-dom', 'AND', True)")
+uf.desc[-1].add_prompt("relax> select.domain(domain_id='N-dom',
boolean='AND', change_all=True)")
+uf.backend = selection.sel_domain
+uf.menu_text = "&domain"
+uf.wizard_height_desc = 500
+uf.wizard_size = (1000, 750)
+uf.wizard_apply_button = True
+uf.wizard_image = WIZARD_IMAGE_PATH + 'select.png'
+
+
+# The select.interatom user function.
+uf = uf_info.add_uf("select.interatom")
+uf.title = "Select specific interatomic data containers."
+uf.title_short = "Interatomic data container selection."
+uf.display = True
+uf.add_keyarg(
+ name = "spin_id1",
+ py_type = "str",
+ arg_type = "spin ID",
+ desc_short = "first spin ID string",
+ desc = "The spin ID string of the first spin of the interatomic data
container.",
+ can_be_none = True
+)
+uf.add_keyarg(
+ name = "spin_id2",
+ py_type = "str",
+ arg_type = "spin ID",
+ desc_short = "second spin ID string",
+ desc = "The spin ID string of the second spin of the interatomic data
container.",
+ can_be_none = True
+)
+uf.add_keyarg(
+ name = "boolean",
+ default = "OR",
+ py_type = "str",
+ desc_short = "boolean operator",
+ desc = "The boolean operator specifying how interatomic data containers
should be selected.",
+ wiz_element_type = "combo",
+ wiz_combo_choices = [
+ "OR",
+ "NOR",
+ "AND",
+ "NAND",
+ "XOR",
+ "XNOR"
+ ],
+ wiz_read_only = True
+)
+uf.add_keyarg(
+ name = "change_all",
default = False,
py_type = "bool",
desc_short = "change all",
r18159 - in /branches/frame_order_testing: generic_fns/selection.py user_functions/select.py