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Posted by edward on September 04, 2013 - 17:37:
Author: bugman
Date: Wed Sep  4 17:37:45 2013
New Revision: 20806

URL: http://svn.gna.org/viewcvs/relax?rev=20806&view=rev
Log:
Added some MQ dispersion data taken from the GUARDD program.


Added:
    branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/
    branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/
    
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-MQ-25C
    
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-SQ-25C
    
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-MQ-25C
    
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-SQ-25C
    
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/GUARDD-Paramter_Table-2011.09.13-18-35-formatted.csv

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-MQ-25C
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-MQ-25C?rev=20806&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-MQ-25C
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-MQ-25C
 Wed Sep  4 17:37:45 2013
@@ -1,0 +1,26 @@
+# Dataset 3/14
+DATASET
+NAME   600-MQ-25C
+AX     13C
+B0     600.171021
+TEMPC  25.000000
+TCPMG  0.020000
+SQX    FALSE
+SETSPECS
+
+# Dataset 600-MQ-25C, Curve 6/7
+INDEX  26
+ATOM   \delta_1
+RESIDUE        Ile
+OBS    VCPMG   R2      ERROR
+1      200.000000      63.594741       1.000000
+2      400.000000      57.822664       1.000000
+3      1000.000000     49.496864       1.000000
+4      300.000000      58.964010       1.000000
+5      700.000000      52.277278       1.000000
+6      100.000000      66.884735       1.000000
+7      800.000000      52.448267       1.000000
+8      900.000000      50.943866       1.000000
+9      500.000000      55.554491       1.000000
+10     600.000000      54.146790       1.000000
+ADDDATA

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-SQ-25C
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-SQ-25C?rev=20806&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-SQ-25C
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/600-SQ-25C
 Wed Sep  4 17:37:45 2013
@@ -1,0 +1,26 @@
+# Dataset 6/14
+DATASET
+NAME   600-SQ-25C
+AX     13C
+B0     600.132996
+TEMPC  25.000000
+TCPMG  0.020000
+SQX    TRUE
+SETSPECS
+
+# Dataset 600-SQ-25C, Curve 26/27
+INDEX  26
+ATOM   \delta_1
+RESIDUE        Ile
+OBS    VCPMG   R2      ERROR
+1      500.000000      51.458976       1.000000
+2      1000.000000     46.882103       1.000000
+3      200.000000      58.237605       1.000000
+4      700.000000      48.550547       1.000000
+5      900.000000      47.777572       1.000000
+6      800.000000      48.313455       1.000000
+7      600.000000      50.475156       1.000000
+8      300.000000      55.615281       1.000000
+9      400.000000      53.138132       1.000000
+10     100.000000      60.499544       1.000000
+ADDDATA

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-MQ-25C
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-MQ-25C?rev=20806&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-MQ-25C
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-MQ-25C
 Wed Sep  4 17:37:45 2013
@@ -1,0 +1,26 @@
+# Dataset 1/14
+DATASET
+NAME   800-MQ-25C
+AX     13C
+B0     800.130981
+TEMPC  25.000000
+TCPMG  0.020000
+SQX    FALSE
+SETSPECS
+
+# Dataset 800-MQ-25C, Curve 6/7
+INDEX  26
+ATOM   \delta_1
+RESIDUE        Ile
+OBS    VCPMG   R2      ERROR
+1      200.000000      84.261981       1.000000
+2      1000.000000     64.376779       1.000000
+3      800.000000      67.914508       1.000000
+4      600.000000      71.774230       1.000000
+5      100.000000      88.450999       1.000000
+6      400.000000      75.911352       1.000000
+7      300.000000      79.042523       1.000000
+8      900.000000      65.801115       1.000000
+9      500.000000      73.505542       1.000000
+10     700.000000      69.254754       1.000000
+ADDDATA

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-SQ-25C
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-SQ-25C?rev=20806&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-SQ-25C
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/800-SQ-25C
 Wed Sep  4 17:37:45 2013
@@ -1,0 +1,26 @@
+# Dataset 5/14
+DATASET
+NAME   800-SQ-25C
+AX     13C
+B0     800.130981
+TEMPC  25.000000
+TCPMG  0.020000
+SQX    TRUE
+SETSPECS
+
+# Dataset 800-SQ-25C, Curve 28/29
+INDEX  26
+ATOM   \delta_1
+RESIDUE        Ile
+OBS    VCPMG   R2      ERROR
+1      300.000000      69.999384       1.000000
+2      400.000000      66.875210       1.000000
+3      800.000000      58.221581       1.000000
+4      900.000000      57.018611       1.000000
+5      500.000000      65.745218       1.000000
+6      1000.000000     57.806774       1.000000
+7      100.000000      78.438797       1.000000
+8      700.000000      61.157781       1.000000
+9      600.000000      63.133090       1.000000
+10     200.000000      73.832840       1.000000
+ADDDATA

Added: 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/GUARDD-Paramter_Table-2011.09.13-18-35-formatted.csv
URL: 
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/GUARDD-Paramter_Table-2011.09.13-18-35-formatted.csv?rev=20806&view=auto
==============================================================================
--- 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/GUARDD-Paramter_Table-2011.09.13-18-35-formatted.csv
 (added)
+++ 
branches/relax_disp/test_suite/shared_data/dispersion/guardd_data/Ile_26/GUARDD-Paramter_Table-2011.09.13-18-35-formatted.csv
 Wed Sep  4 17:37:45 2013
@@ -1,0 +1,10 @@
+GUARDD v.2011.09.11
+(C) Ian Kleckner 2010-2011
+Exported results table
+Created on 2011.09.13-18-35
+
+"AA|Num","Residue","Atom","Curve|Name","Curveset|Name","Group|Name","Group|Num","Curveset|Num","Curve|Num","B0|(MHz)","Temp|(C)","Num|Curvesets","Num|Curves","Num|Temps","Dataset|Name","Notes","Exchange?","Best
 
fit|OK?","Constrain|Rates?","DoF|(NoEx)","DoF|(Ex)","Chi2|(NoEx)","Chi2|(Ex)","Chi2Red|(NoEx)","Chi2Red|(Ex)","F(Ex)","P(Ex)|(For
 
F>1)","dwH|(ppm)","dwX|(ppm)","Pa|(Percent)","kex|(/s)","R20|(Hz)","Rex|(Hz)","alpha|(-)","PhiexX|(Hz^2)","kA|(/s)","kB|(/s)","dH|(kcal/mol)","dS|(cal/mol/K)","Ea(A->B)|(kcal/mol)","P(A->B)|(/s)","Ea(B->A)|(kcal/mol)","P(B->A)|(/s)"
+"  26","  Ile","  -delta_1","Ile 26-delta_1","Ile 26-delta_1","Ile 
26-delta_1 RIle 25C","    6","    1","    1","  800.13","  25.0","       1"," 
      4","       1","800-MQ-25C","Grid [CR] - Two solutions [CR] - Select the 
lower one [CR]  [CR] MC erros [CR] - Fit well defined from this point (low 
errors)","TRUE","TRUE","FALSE","    36","    32","    1517.94","  24.11","    
42.17","  0.75","  55.96"," 3.20e-21"," 0.0±0.0"," 1.4±0.2"," 96.3±1.0"," 
2391.8±227.4"," 52.3±0.8"," 29.7±1.3"," 1.5±0.2"," 2698.3±165.7"," 
88.3±8.4"," 2303.5±220.3","Param Not OK","Param Not OK","Param Not 
OK","Param Not OK","Param Not OK","Param Not OK"
+"  26","  Ile","  -delta_1","Ile 26-delta_1","Ile 26-delta_1","Ile 
26-delta_1 RIle 25C","    6","    1","    2","  600.17","  25.0","       1"," 
      4","       1","600-MQ-25C","Grid [CR] - Two solutions [CR] - Select the 
lower one [CR]  [CR] MC erros [CR] - Fit well defined from this point (low 
errors)","TRUE","TRUE","FALSE","    36","    32","    1517.94","  24.11","    
42.17","  0.75","  55.96"," 3.20e-21"," 0.0±0.0"," 1.4±0.2"," 96.3±1.0"," 
2391.8±227.4"," 48.5±0.7"," 19.4±0.5"," 1.5±0.1"," 1518.2±93.3"," 
88.3±8.4"," 2303.5±220.3","Param Not OK","Param Not OK","Param Not 
OK","Param Not OK","Param Not OK","Param Not OK"
+"  26","  Ile","  -delta_1","Ile 26-delta_1","Ile 26-delta_1","Ile 
26-delta_1 RIle 25C","    6","    1","    3","  800.13","  25.0","       1"," 
      4","       1","800-SQ-25C","Grid [CR] - Two solutions [CR] - Select the 
lower one [CR]  [CR] MC erros [CR] - Fit well defined from this point (low 
errors)","TRUE","TRUE","FALSE","    36","    32","    1517.94","  24.11","    
42.17","  0.75","  55.96"," 3.20e-21"," 0.0±0.0"," 1.4±0.2"," 96.3±1.0"," 
2391.8±227.4"," 52.3±0.8"," 29.7±1.3"," 1.5±0.2"," 2698.3±165.7"," 
88.3±8.4"," 2303.5±220.3","Param Not OK","Param Not OK","Param Not 
OK","Param Not OK","Param Not OK","Param Not OK"
+"  26","  Ile","  -delta_1","Ile 26-delta_1","Ile 26-delta_1","Ile 
26-delta_1 RIle 25C","    6","    1","    4","  600.13","  25.0","       1"," 
      4","       1","600-SQ-25C","Grid [CR] - Two solutions [CR] - Select the 
lower one [CR]  [CR] MC erros [CR] - Fit well defined from this point (low 
errors)","TRUE","TRUE","FALSE","    36","    32","    1517.94","  24.11","    
42.17","  0.75","  55.96"," 3.20e-21"," 0.0±0.0"," 1.4±0.2"," 96.3±1.0"," 
2391.8±227.4"," 44.4±0.4"," 19.3±0.4"," 1.5±0.2"," 1518.0±93.2"," 
88.3±8.4"," 2303.5±220.3","Param Not OK","Param Not OK","Param Not 
OK","Param Not OK","Param Not OK","Param Not OK"

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