Spin ID strings - Revision history

Bugman: added Category:Relax using HotCat

2020-10-21T21:40:57Z

added Category:Relax using HotCat

Bugman: Added an intro sentence.

2015-10-21T19:06:59Z

Added an intro sentence.

Tlinnet: /* See current spins */

2014-02-28T12:46:48Z

See current spins

Tlinnet: /* See current spins */

2014-02-28T12:42:42Z

See current spins

Tlinnet at 12:39, 28 February 2014

2014-02-28T12:39:49Z

Tlinnet: /* Structure */

2014-02-28T12:38:21Z

Structure

Tlinnet at 12:38, 28 February 2014

2014-02-28T12:38:00Z

Tlinnet: Created page with "== See manual == 4.2.2 Molecule, residue, and spin containers == Structure == # The molecule ID token beginning with the '''#''' character, # The residue ID token beginning w..."

2014-02-28T12:36:10Z

Created page with "== See manual == 4.2.2 Molecule, residue, and spin containers == Structure == # The molecule ID token beginning with the '''#''' character, # The residue ID token beginning w..."

New page

== See manual ==
4.2.2 Molecule, residue, and spin containers

== Structure ==
# The molecule ID token beginning with the '''#''' character,
# The residue ID token beginning with the ''':''' character,
# The atom or spin system ID token beginning with the '''@''' character.

The full ID string specification is
#<mol name> :<res id>[, <res id>[, <res id>, ...]] @<atom id>[,<atom id>[, <atom id>, ...]]

Where the token elements are '''<mol name>''', the name of the molecule, '''<res id>''', the residue identifier which can be a number, name, or range of numbers, '''<atom id>''', the atom or spin system identifier which can be a number, name, or range of numbers.

← Older revision		Revision as of 21:40, 21 October 2020
Line 80:		Line 80:
	== Example ==		== Example ==
	deselect.spin(spin_id=':5@N', change_all=False)		deselect.spin(spin_id=':5@N', change_all=False)
		+
		+	[[Category:Relax]]

← Older revision		Revision as of 19:06, 21 October 2015
Line 1:		Line 1:
		+	The spin ID strings are used to identify molecules, residues, and atoms/spin systems in the relax data store.
		+
	== See manual ==		== See manual ==
	4.2.2 Molecule, residue, and spin containers		4.2.2 Molecule, residue, and spin containers

@@ Line 23: / Line 23: @@
 from pipe_control.mol_res_spin import spin_loop
-for spin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True):
+for curspin, mol_name, res_num, res_name, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True):
-     print mol_name, res_num, res_name, spin_id
+     print curspin.name, curspin.isotope, mol_name, res_num, res_name, spin_id
-None 5 I :5@N
+N 15N None 5 I :5@N
-None 6 S :6@N
+N 15N None 6 S :6@N
-None 8 S :8@N
+N 15N None 8 S :8@N
-None 9 A :9@N
+N 15N None 9 A :9@N
-None 10 L :10@N
+N 15N None 10 L :10@N
-None 11 Q :11@N
+N 15N None 11 Q :11@N
-None 12 D :12@N
+N 15N None 12 D :12@N
-None 13 L :13@N
+N 15N None 13 L :13@N
-None 14 L :14@N
+N 15N None 14 L :14@N
-None 15 R :15@N
+N 15N None 15 R :15@N
-None 16 T :16@N
+N 15N None 16 T :16@N
-None 17 L :17@N
+N 15N None 17 L :17@N
-None 18 K :18@N
+N 15N None 18 K :18@N
-None 19 S :19@N
+N 15N None 19 S :19@N
-None 21 S :21@N
+N 15N None 21 S :21@N
-None 24 Q :24@N
+N 15N None 24 Q :24@N
-None 25 Q :25@N
+N 15N None 25 Q :25@N
-None 26 Q :26@N
+N 15N None 26 Q :26@N
-None 27 Q :27@N
+N 15N None 27 Q :27@N
-None 28 Q :28@N
+N 15N None 28 Q :28@N
-None 29 V :29@N
+N 15N None 29 V :29@N
-None 30 L :30@N
+N 15N None 30 L :30@N
-None 31 N :31@N
+N 15N None 31 N :31@N
-None 32 I :32@N
+N 15N None 32 I :32@N
-None 33 L :33@N
+N 15N None 33 L :33@N
-None 34 K :34@N
+N 15N None 34 K :34@N
-None 35 S :35@N
+N 15N None 35 S :35@N
-None 36 N :36@N
+N 15N None 36 N :36@N
-None 38 Q :38@N
+N 15N None 38 Q :38@N
-None 39 L :39@N
+N 15N None 39 L :39@N
-None 40 M :40@N
+N 15N None 40 M :40@N
-None 41 A :41@N
+N 15N None 41 A :41@N
-None 42 A :42@N
+N 15N None 42 A :42@N
-None 43 F :43@N
+N 15N None 43 F :43@N
-None 44 I :44@N
+N 15N None 44 I :44@N
-None 45 K :45@N
+N 15N None 45 K :45@N
-None 46 Q :46@N
+N 15N None 46 Q :46@N
-None 48 T :48@N
+N 15N None 48 T :48@N
-None 49 A :49@N
+N 15N None 49 A :49@N
-None 50 K :50@N
+N 15N None 50 K :50@N
-None 51 Y :51@N
+N 15N None 51 Y :51@N
-None 52 V :52@N
+N 15N None 52 V :52@N
-None 53 A :53@N
+N 15N None 53 A :53@N
-None 54 N :54@N
+N 15N None 54 N :54@N
-None 55 Q :55@N
+N 15N None 55 Q :55@N
-None 57 G :57@N
+N 15N None 57 G :57@N
-None 58 M :58@N
+N 15N None 58 M :58@N
-None 59 Q :59@N
+N 15N None 59 Q :59@N
 </source>
 == Example ==
   deselect.spin(spin_id=':5@N', change_all=False)

@@ Line 20: / Line 20: @@
 == See current spins ==
 == Example ==
   deselect.spin(spin_id=':5@N', change_all=False)

@@ Line 18: / Line 18: @@
 Regular expression can, in some instances, be used to select spins. For example the string
 '''@H*''' will select the protons ‘H’, ‘H2’ and ‘H98’.
 == Example ==

← Older revision		Revision as of 12:38, 28 February 2014
Line 18:		Line 18:
	Regular expression can, in some instances, be used to select spins. For example the string		Regular expression can, in some instances, be used to select spins. For example the string
	'''@H*''' will select the protons ‘H’, ‘H2’ and ‘H98’.		'''@H*''' will select the protons ‘H’, ‘H2’ and ‘H98’.
		+
		+	== Example ==

← Older revision		Revision as of 12:38, 28 February 2014
Line 10:		Line 10:
	#<mol name> :<res id>[, <res id>[, <res id>, ...]] @<atom id>[,<atom id>[, <atom id>, ...]]		#<mol name> :<res id>[, <res id>[, <res id>, ...]] @<atom id>[,<atom id>[, <atom id>, ...]]

−	Where the token elements are '''<mol name>''', the name of the molecule, '''<res id>''', the residue identifier which can be a number, name, or range of numbers, '''<atom id>''', the atom or spin system identifier which can be a number, name, or range of numbers.	+	Where the token elements are '''<mol name>''', the name of the molecule, '''<res id>''', the residue identifier which can be a number, name, or range of numbers,<br>
		+	'''<atom id>''', the atom or spin system identifier which can be a number, name, or range of numbers.
		+
		+	If one of the tokens is left out then all elements will be assumed to match. <br>
		+	For example if the string does not contain the '''#''' character then all molecules will match the string. <br>
		+	If only the molecule ID component is specified, then all spins of the molecule will match. <br>
		+	Regular expression can, in some instances, be used to select spins. For example the string
		+	'''@H*''' will select the protons ‘H’, ‘H2’ and ‘H98’.