Author: bugman
Date: Thu Nov 14 14:06:05 2013
New Revision: 21447
URL: http://svn.gna.org/viewcvs/relax?rev=21447&view=rev
Log:
Updated some of the RDC data files used in the frame order system tests.
The spin IDs are now in quotation marks as the molecule name is included.
This is to prevent the
line being removed as a comment.
Modified:
trunk/test_suite/shared_data/frame_order/displacements/rdc_dy.txt
trunk/test_suite/shared_data/frame_order/displacements/rdc_er.txt
trunk/test_suite/shared_data/frame_order/displacements/rdc_ho.txt
trunk/test_suite/shared_data/frame_order/displacements/rdc_tb.txt
trunk/test_suite/shared_data/frame_order/displacements/rdc_tm.txt
trunk/test_suite/shared_data/frame_order/displacements/rdc_yb.txt
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_dy.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_dy.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_dy.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_dy.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H -9.1677262314804366 None
-#fancy_mol:1@N #fancy_mol:1@H -9.1677262314804366 None
-#fancy_mol:2@N #fancy_mol:2@H 5.6135166056420598 None
-#fancy_mol:3@N #fancy_mol:3@H 5.6135166056420598 None
-#fancy_mol:4@N #fancy_mol:4@H 3.5542096258383773 None
-#fancy_mol:5@N #fancy_mol:5@H 3.5542096258383773 None
-#fancy_mol:6@N #fancy_mol:6@H 25.562262046494947 None
-#fancy_mol:7@N #fancy_mol:7@H 25.562262046494947 None
-#fancy_mol:8@N #fancy_mol:8@H -36.839441423200029 None
-#fancy_mol:9@N #fancy_mol:9@H -36.839441423200029 None
-#fancy_mol:10@N #fancy_mol:10@H 21.804245234937383 None
-#fancy_mol:11@N #fancy_mol:11@H 21.804245234937383 None
-#fancy_mol:12@N #fancy_mol:12@H -10.527065858232305 None
-#fancy_mol:13@N #fancy_mol:13@H -10.527065858232305 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" -9.1677262314804366 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" -9.1677262314804366 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" 5.6135166056420598 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" 5.6135166056420598 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" 3.5542096258383773 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" 3.5542096258383773 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" 25.562262046494947 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" 25.562262046494947 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" -36.839441423200029 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" -36.839441423200029 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" 21.804245234937383 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" 21.804245234937383 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -10.527065858232305 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -10.527065858232305 None
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_er.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_er.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_er.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_er.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H -3.0272754761374281 None
-#fancy_mol:1@N #fancy_mol:1@H -3.0272754761374281 None
-#fancy_mol:2@N #fancy_mol:2@H 2.5004636869277972 None
-#fancy_mol:3@N #fancy_mol:3@H 2.5004636869277972 None
-#fancy_mol:4@N #fancy_mol:4@H 0.52681178920963112 None
-#fancy_mol:5@N #fancy_mol:5@H 0.52681178920963112 None
-#fancy_mol:6@N #fancy_mol:6@H -9.0636265676547509 None
-#fancy_mol:7@N #fancy_mol:7@H -9.0636265676547509 None
-#fancy_mol:8@N #fancy_mol:8@H 16.745445800258906 None
-#fancy_mol:9@N #fancy_mol:9@H 16.745445800258906 None
-#fancy_mol:10@N #fancy_mol:10@H -6.6388884001184101 None
-#fancy_mol:11@N #fancy_mol:11@H -6.6388884001184101 None
-#fancy_mol:12@N #fancy_mol:12@H -1.0429308324857445 None
-#fancy_mol:13@N #fancy_mol:13@H -1.0429308324857445 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" -3.0272754761374281 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" -3.0272754761374281 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" 2.5004636869277972 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" 2.5004636869277972 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" 0.52681178920963112 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" 0.52681178920963112 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" -9.0636265676547509 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" -9.0636265676547509 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" 16.745445800258906 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" 16.745445800258906 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" -6.6388884001184101 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" -6.6388884001184101 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -1.0429308324857445 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -1.0429308324857445 None
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_ho.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_ho.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_ho.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_ho.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H -2.2645399269292703 None
-#fancy_mol:1@N #fancy_mol:1@H -2.2645399269292703 None
-#fancy_mol:2@N #fancy_mol:2@H -0.25941137112110479 None
-#fancy_mol:3@N #fancy_mol:3@H -0.25941137112110479 None
-#fancy_mol:4@N #fancy_mol:4@H 2.5239512980503749 None
-#fancy_mol:5@N #fancy_mol:5@H 2.5239512980503749 None
-#fancy_mol:6@N #fancy_mol:6@H 5.8625212038532997 None
-#fancy_mol:7@N #fancy_mol:7@H 5.8625212038532997 None
-#fancy_mol:8@N #fancy_mol:8@H -16.887268654876934 None
-#fancy_mol:9@N #fancy_mol:9@H -16.887268654876934 None
-#fancy_mol:10@N #fancy_mol:10@H 12.472767123998956 None
-#fancy_mol:11@N #fancy_mol:11@H 12.472767123998956 None
-#fancy_mol:12@N #fancy_mol:12@H -1.4480196729753212 None
-#fancy_mol:13@N #fancy_mol:13@H -1.4480196729753212 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" -2.2645399269292703 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" -2.2645399269292703 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" -0.25941137112110479 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" -0.25941137112110479 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" 2.5239512980503749 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" 2.5239512980503749 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" 5.8625212038532997 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" 5.8625212038532997 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" -16.887268654876934 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" -16.887268654876934 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" 12.472767123998956 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" 12.472767123998956 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -1.4480196729753212 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -1.4480196729753212 None
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_tb.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_tb.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_tb.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_tb.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H 5.433046751912797 None
-#fancy_mol:1@N #fancy_mol:1@H 5.433046751912797 None
-#fancy_mol:2@N #fancy_mol:2@H -10.07663661634933 None
-#fancy_mol:3@N #fancy_mol:3@H -10.07663661634933 None
-#fancy_mol:4@N #fancy_mol:4@H 4.6435898644365334 None
-#fancy_mol:5@N #fancy_mol:5@H 4.6435898644365334 None
-#fancy_mol:6@N #fancy_mol:6@H 15.859622964942446 None
-#fancy_mol:7@N #fancy_mol:7@H 15.859622964942446 None
-#fancy_mol:8@N #fancy_mol:8@H -34.191660830111154 None
-#fancy_mol:9@N #fancy_mol:9@H -34.191660830111154 None
-#fancy_mol:10@N #fancy_mol:10@H 24.213642618770717 None
-#fancy_mol:11@N #fancy_mol:11@H 24.213642618770717 None
-#fancy_mol:12@N #fancy_mol:12@H -5.8816047536020033 None
-#fancy_mol:13@N #fancy_mol:13@H -5.8816047536020033 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" 5.433046751912797 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" 5.433046751912797 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" -10.07663661634933 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" -10.07663661634933 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" 4.6435898644365334 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" 4.6435898644365334 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" 15.859622964942446 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" 15.859622964942446 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" -34.191660830111154 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" -34.191660830111154 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" 24.213642618770717 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" 24.213642618770717 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -5.8816047536020033 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -5.8816047536020033 None
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_tm.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_tm.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_tm.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_tm.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H -6.9486687157082594 None
-#fancy_mol:1@N #fancy_mol:1@H -6.9486687157082594 None
-#fancy_mol:2@N #fancy_mol:2@H 8.0980390454627607 None
-#fancy_mol:3@N #fancy_mol:3@H 8.0980390454627607 None
-#fancy_mol:4@N #fancy_mol:4@H -1.1493703297545015 None
-#fancy_mol:5@N #fancy_mol:5@H -1.1493703297545015 None
-#fancy_mol:6@N #fancy_mol:6@H -9.2063071291236369 None
-#fancy_mol:7@N #fancy_mol:7@H -9.2063071291236369 None
-#fancy_mol:8@N #fancy_mol:8@H 29.015553356406404 None
-#fancy_mol:9@N #fancy_mol:9@H 29.015553356406404 None
-#fancy_mol:10@N #fancy_mol:10@H -15.262636752506486 None
-#fancy_mol:11@N #fancy_mol:11@H -15.262636752506486 None
-#fancy_mol:12@N #fancy_mol:12@H -4.5466094747762797 None
-#fancy_mol:13@N #fancy_mol:13@H -4.5466094747762797 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" -6.9486687157082594 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" -6.9486687157082594 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" 8.0980390454627607 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" 8.0980390454627607 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" -1.1493703297545015 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" -1.1493703297545015 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" -9.2063071291236369 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" -9.2063071291236369 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" 29.015553356406404 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" 29.015553356406404 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" -15.262636752506486 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" -15.262636752506486 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -4.5466094747762797 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -4.5466094747762797 None
Modified: trunk/test_suite/shared_data/frame_order/displacements/rdc_yb.txt
URL:
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/frame_order/displacements/rdc_yb.txt?rev=21447&r1=21446&r2=21447&view=diff
==============================================================================
--- trunk/test_suite/shared_data/frame_order/displacements/rdc_yb.txt
(original)
+++ trunk/test_suite/shared_data/frame_order/displacements/rdc_yb.txt Thu Nov
14 14:06:05 2013
@@ -1,15 +1,15 @@
# Spin_ID1 Spin_ID2 RDCs RDC_error
-#fancy_mol:0@N #fancy_mol:0@H 0.71427716382813489 None
-#fancy_mol:1@N #fancy_mol:1@H 0.71427716382813489 None
-#fancy_mol:2@N #fancy_mol:2@H -1.9592816300284572 None
-#fancy_mol:3@N #fancy_mol:3@H -1.9592816300284572 None
-#fancy_mol:4@N #fancy_mol:4@H 1.2450044662003226 None
-#fancy_mol:5@N #fancy_mol:5@H 1.2450044662003226 None
-#fancy_mol:6@N #fancy_mol:6@H -4.0130993046648795 None
-#fancy_mol:7@N #fancy_mol:7@H -4.0130993046648795 None
-#fancy_mol:8@N #fancy_mol:8@H 10.220340309676828 None
-#fancy_mol:9@N #fancy_mol:9@H 10.220340309676828 None
-#fancy_mol:10@N #fancy_mol:10@H -5.2658068738718606 None
-#fancy_mol:11@N #fancy_mol:11@H -5.2658068738718606 None
-#fancy_mol:12@N #fancy_mol:12@H -0.94143413114008767 None
-#fancy_mol:13@N #fancy_mol:13@H -0.94143413114008767 None
+"#fancy_mol:0@N" "#fancy_mol:0@H" 0.71427716382813489 None
+"#fancy_mol:1@N" "#fancy_mol:1@H" 0.71427716382813489 None
+"#fancy_mol:2@N" "#fancy_mol:2@H" -1.9592816300284572 None
+"#fancy_mol:3@N" "#fancy_mol:3@H" -1.9592816300284572 None
+"#fancy_mol:4@N" "#fancy_mol:4@H" 1.2450044662003226 None
+"#fancy_mol:5@N" "#fancy_mol:5@H" 1.2450044662003226 None
+"#fancy_mol:6@N" "#fancy_mol:6@H" -4.0130993046648795 None
+"#fancy_mol:7@N" "#fancy_mol:7@H" -4.0130993046648795 None
+"#fancy_mol:8@N" "#fancy_mol:8@H" 10.220340309676828 None
+"#fancy_mol:9@N" "#fancy_mol:9@H" 10.220340309676828 None
+"#fancy_mol:10@N" "#fancy_mol:10@H" -5.2658068738718606 None
+"#fancy_mol:11@N" "#fancy_mol:11@H" -5.2658068738718606 None
+"#fancy_mol:12@N" "#fancy_mol:12@H" -0.94143413114008767 None
+"#fancy_mol:13@N" "#fancy_mol:13@H" -0.94143413114008767 None
r21447 - /trunk/test_suite/shared_data/frame_order/displacements/