Author: bugman
Date: Tue Feb 10 14:30:18 2009
New Revision: 8767
URL: http://svn.gna.org/viewcvs/relax?rev=8767&view=rev
Log:
Modified the script to output all spin info into 'unresolved'.
Modified:
1.3/test_suite/shared_data/align_data/CaM/pre_bleach.py
1.3/test_suite/shared_data/align_data/CaM/unresolved
Modified: 1.3/test_suite/shared_data/align_data/CaM/pre_bleach.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/pre_bleach.py?rev=8767&r1=8766&r2=8767&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/pre_bleach.py (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/pre_bleach.py Tue Feb 10
14:30:18 2009
@@ -30,8 +30,11 @@
spin = return_spin(':1000@CA')
centre = spin.pos
+# Open the unresolved file.
+file = open('unresolved', 'w')
+
# Find the atoms within X Angstrom.
-bleached = []
+print "\n\nBleached spins:"
for spin, mol, res_num, res_name in spin_loop(full_info=True):
# Skip calciums.
if spin.name == "CA":
@@ -41,17 +44,11 @@
r = spin.pos - centre
# PRE.
- if norm(r) < PRE and res_num not in bleached:
- bleached.append(res_num)
+ if norm(r) < PRE:
+ # Print out.
+ print "\t%20s %20s %20s %20s %20s" % (mol, res_num, res_name,
spin.num, spin.name)
-# Open the unresolved file.
-file = open('unresolved', 'w')
+ file.write("%20s %20s %20s %20s %20s\n" % (mol, res_num, res_name,
spin.num, spin.name))
-# Dump the residue number.
-print "\n\nBleached residues:"
-for res_num in bleached:
- print '\t' + `res_num`
- file.write(`res_num`+'\n')
-
-# Close.
+# Close the file.
file.close()
Modified: 1.3/test_suite/shared_data/align_data/CaM/unresolved
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/unresolved?rev=8767&r1=8766&r2=8767&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/unresolved (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/unresolved Tue Feb 10 14:30:18
2009
@@ -1,38 +1,74 @@
-86
-87
-88
-89
-90
-91
-92
-93
-94
-95
-96
-97
-98
-99
-100
-101
-102
-103
-104
-105
-106
-107
-108
-109
-110
-111
-125
-129
-133
-134
-135
-136
-137
-138
-139
-140
-141
-142
+bax_C_1J7P_N_H_Ca_mol1 86 ARG
64 N
+bax_C_1J7P_N_H_Ca_mol1 87 GLU
88 N
+bax_C_1J7P_N_H_Ca_mol1 87 GLU
97 H
+bax_C_1J7P_N_H_Ca_mol1 88 ALA
103 N
+bax_C_1J7P_N_H_Ca_mol1 88 ALA
108 H
+bax_C_1J7P_N_H_Ca_mol1 89 PHE
113 N
+bax_C_1J7P_N_H_Ca_mol1 89 PHE
124 H
+bax_C_1J7P_N_H_Ca_mol1 90 ARG
133 N
+bax_C_1J7P_N_H_Ca_mol1 90 ARG
144 H
+bax_C_1J7P_N_H_Ca_mol1 91 VAL
157 N
+bax_C_1J7P_N_H_Ca_mol1 91 VAL
164 H
+bax_C_1J7P_N_H_Ca_mol1 92 PHE
173 N
+bax_C_1J7P_N_H_Ca_mol1 92 PHE
184 H
+bax_C_1J7P_N_H_Ca_mol1 93 ASP
193 N
+bax_C_1J7P_N_H_Ca_mol1 93 ASP
201 H
+bax_C_1J7P_N_H_Ca_mol1 94 LYS
205 N
+bax_C_1J7P_N_H_Ca_mol1 94 LYS
214 H
+bax_C_1J7P_N_H_Ca_mol1 95 ASP
227 N
+bax_C_1J7P_N_H_Ca_mol1 95 ASP
235 H
+bax_C_1J7P_N_H_Ca_mol1 96 GLY
239 N
+bax_C_1J7P_N_H_Ca_mol1 96 GLY
243 H
+bax_C_1J7P_N_H_Ca_mol1 97 ASN
246 N
+bax_C_1J7P_N_H_Ca_mol1 97 ASN
254 H
+bax_C_1J7P_N_H_Ca_mol1 98 GLY
260 N
+bax_C_1J7P_N_H_Ca_mol1 98 GLY
264 H
+bax_C_1J7P_N_H_Ca_mol1 99 TYR
267 N
+bax_C_1J7P_N_H_Ca_mol1 99 TYR
278 H
+bax_C_1J7P_N_H_Ca_mol1 100 ILE
286 N
+bax_C_1J7P_N_H_Ca_mol1 100 ILE
294 H
+bax_C_1J7P_N_H_Ca_mol1 101 SER
305 N
+bax_C_1J7P_N_H_Ca_mol1 101 SER
311 H
+bax_C_1J7P_N_H_Ca_mol1 102 ALA
316 N
+bax_C_1J7P_N_H_Ca_mol1 102 ALA
321 H
+bax_C_1J7P_N_H_Ca_mol1 103 ALA
326 N
+bax_C_1J7P_N_H_Ca_mol1 103 ALA
331 H
+bax_C_1J7P_N_H_Ca_mol1 104 GLU
336 N
+bax_C_1J7P_N_H_Ca_mol1 104 GLU
345 H
+bax_C_1J7P_N_H_Ca_mol1 105 LEU
351 N
+bax_C_1J7P_N_H_Ca_mol1 105 LEU
359 H
+bax_C_1J7P_N_H_Ca_mol1 106 ARG
370 N
+bax_C_1J7P_N_H_Ca_mol1 106 ARG
381 H
+bax_C_1J7P_N_H_Ca_mol1 107 HIS
394 N
+bax_C_1J7P_N_H_Ca_mol1 107 HIS
404 H
+bax_C_1J7P_N_H_Ca_mol1 108 VAL
411 N
+bax_C_1J7P_N_H_Ca_mol1 108 VAL
418 H
+bax_C_1J7P_N_H_Ca_mol1 109 MET
427 N
+bax_C_1J7P_N_H_Ca_mol1 109 MET
435 H
+bax_C_1J7P_N_H_Ca_mol1 110 THR
444 N
+bax_C_1J7P_N_H_Ca_mol1 110 THR
451 H
+bax_C_1J7P_N_H_Ca_mol1 111 ASN
466 H
+bax_C_1J7P_N_H_Ca_mol1 125 ILE
670 N
+bax_C_1J7P_N_H_Ca_mol1 125 ILE
678 H
+bax_C_1J7P_N_H_Ca_mol1 129 ASP
738 N
+bax_C_1J7P_N_H_Ca_mol1 129 ASP
746 H
+bax_C_1J7P_N_H_Ca_mol1 133 ASP
788 N
+bax_C_1J7P_N_H_Ca_mol1 133 ASP
796 H
+bax_C_1J7P_N_H_Ca_mol1 134 GLY
800 N
+bax_C_1J7P_N_H_Ca_mol1 134 GLY
804 H
+bax_C_1J7P_N_H_Ca_mol1 135 GLN
807 N
+bax_C_1J7P_N_H_Ca_mol1 135 GLN
816 H
+bax_C_1J7P_N_H_Ca_mol1 136 VAL
824 N
+bax_C_1J7P_N_H_Ca_mol1 136 VAL
831 H
+bax_C_1J7P_N_H_Ca_mol1 137 ASN
840 N
+bax_C_1J7P_N_H_Ca_mol1 137 ASN
848 H
+bax_C_1J7P_N_H_Ca_mol1 138 TYR
854 N
+bax_C_1J7P_N_H_Ca_mol1 138 TYR
865 H
+bax_C_1J7P_N_H_Ca_mol1 139 GLU
873 N
+bax_C_1J7P_N_H_Ca_mol1 139 GLU
882 H
+bax_C_1J7P_N_H_Ca_mol1 140 GLU
888 N
+bax_C_1J7P_N_H_Ca_mol1 140 GLU
897 H
+bax_C_1J7P_N_H_Ca_mol1 141 PHE
903 N
+bax_C_1J7P_N_H_Ca_mol1 141 PHE
914 H
+bax_C_1J7P_N_H_Ca_mol1 142 VAL
923 N
+bax_C_1J7P_N_H_Ca_mol1 142 VAL
930 H
r8767 - in /1.3/test_suite/shared_data/align_data/CaM: pre_bleach.py unresolved