Author: bugman
Date: Tue Nov 19 11:56:42 2013
New Revision: 21518
URL: http://svn.gna.org/viewcvs/relax?rev=21518&view=rev
Log:
The cpmg_fit script for the Korzhnev et al., 2005 15N ZQ CPMG data now starts
at the relax solution.
This is to try to find better solutions for dw and dwH, thought it was not so
successful.
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.in
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.log
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.in
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.in?rev=21518&r1=21517&r2=21518&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.in
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.in
Tue Nov 19 11:56:42 2013
@@ -9,13 +9,13 @@
# (2) with delta_cs(N)<0, delta_cs(H)>0
set m 2 0 # set 2-site exchange model; no simultaneous 15N/1H 180
pulse is applied in MQ sequences
-set k @ 0 187.147 u # set kex(AB) equal to 500 1/s; adjustable (u)
+set k @ 0 371.076657461446 u # set kex(AB) equal to 500 1/s; adjustable
(u)
set p @ 0 0.999999 f # set populations 95%/5%
-set p @ 1 0.075444 u
+set p @ 1 0.05707800678239605 u
set c @ N15 0 0 @ f
-set c @ N15 1 0 5.115756 u # set 15N chemical shift in state B equals to
2.0, adjustable
+set c @ N15 1 0 2.30604327221814 u # set 15N chemical shift in state B
equals to 2.0, adjustable
set c @ H1 0 0 @ f
-set c @ H1 1 0 0.300945 u # set 1H chemical shift in state B equals to -0.2,
adjustable
+set c @ H1 1 0 0.576576043850393 u # set 1H chemical shift in state B equals
to -0.2, adjustable
set r @ M @ @ @ @ @ u g
min # perform minimization
write > d
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.log
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.log?rev=21518&r1=21517&r2=21518&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.log
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_ZQ_CPMG.log
Tue Nov 19 11:56:42 2013
@@ -1,15 +1,16 @@
Max. number of function evaluation
(default): 1400
-F = 117785.31
-F = 5889.206
-F = 2145.024
-F = 188.69536
-F = 23.933695
-F = 23.718793
-F = 23.71868
-F = 23.718556
-F = 23.718524
-F = 23.718516
-F = 23.718514
+F = 172534.5
+F = 10485.194
+F = 2059.842
+F = 782.91818
+F = 511.51008
+F = 348.27185
+F = 79.102235
+F = 67.663524
+F = 23.80162
+F = 23.71863
+F = 23.718551
+F = 23.718522
F = 23.718513
F = 23.718513
F = 23.718513
@@ -23,51 +24,48 @@
F = 23.718513
F = 23.718513
F = 23.718513
-F = 23.718513
-F = 23.718513
-F = 23.718513
-conditions for INF = 1 and INF = 2 both hold
+relative error between two consecutive iterates is at most XTOL.
Total F=23.72
CHI2 probability 0.7846 for 30 degrees of freedom
Uncertainties were successfully calculated
# res nucl/coh sfrq temp/P time_T2 ncyc/off cpfrq/B1 val
err cval F
- 1 NHZ 500 25 0.03 1 33.3 18.544770
0.741790 18.345578 0.072107
- 1 NHZ 500 25 0.03 2 66.7 16.514670
0.660590 15.965625 0.690800
- 1 NHZ 500 25 0.03 4 133.3 10.803490
0.432140 10.847298 0.010277
- 1 NHZ 500 25 0.03 6 200.0 8.325420
0.333020 8.511913 0.313605
- 1 NHZ 500 25 0.03 8 266.7 7.235040
0.289400 7.471680 0.668620
- 1 NHZ 500 25 0.03 10 333.3 6.889130
0.275570 6.941106 0.035574
- 1 NHZ 500 25 0.03 12 400.0 6.515130
0.260610 6.638547 0.224269
- 1 NHZ 500 25 0.03 14 466.7 6.251600
0.250060 6.450981 0.635741
- 1 NHZ 500 25 0.03 16 533.3 6.374040
0.254960 6.327115 0.033873
- 1 NHZ 500 25 0.03 20 666.7 6.232320
0.249290 6.179258 0.045306
- 1 NHZ 500 25 0.03 24 800.0 6.170270
0.246810 6.097932 0.085903
- 1 NHZ 500 25 0.03 28 933.3 6.451310
0.258050 6.048547 2.436084
- 1 NHZ 600 25 0.03 1 33.3 20.994480
0.839780 21.181811 0.049761
- 1 NHZ 600 25 0.03 2 66.7 19.016130
0.760650 19.263138 0.105452
- 1 NHZ 600 25 0.03 4 133.3 12.426330
0.497230 13.456583 4.293117
- 1 NHZ 600 25 0.03 6 200.0 10.197270
0.407890 10.330990 0.107474
- 1 NHZ 600 25 0.03 8 266.7 9.721400
0.458480 8.884995 3.328069
- 1 NHZ 600 25 0.03 10 333.3 8.034940
0.435860 8.136748 0.054560
- 1 NHZ 600 25 0.03 12 400.0 7.712380
0.431660 7.707041 0.000153
- 1 NHZ 600 25 0.03 14 466.7 7.703030
0.431540 7.439587 0.372675
- 1 NHZ 600 25 0.03 16 533.3 7.314080
0.426530 7.262527 0.014609
- 1 NHZ 600 25 0.03 20 666.7 7.299390
0.426350 7.050723 0.340176
- 1 NHZ 600 25 0.03 24 800.0 6.647380
0.418090 6.934017 0.470030
- 1 NHZ 600 25 0.03 28 933.3 6.999720
0.422530 6.863077 0.104582
- 1 NHZ 800 25 0.03 1 33.3 24.098390
0.963940 23.891679 0.045986
- 1 NHZ 800 25 0.03 2 66.7 22.581070
0.903240 22.871359 0.103289
- 1 NHZ 800 25 0.03 4 133.3 17.796030
0.711840 17.516081 0.154665
- 1 NHZ 800 25 0.03 6 200.0 13.554140
0.542170 12.953932 1.225556
- 1 NHZ 800 25 0.03 8 266.7 10.998480
0.439940 10.610084 0.779402
- 1 NHZ 800 25 0.03 10 333.3 9.698230
0.387930 9.349785 0.806794
- 1 NHZ 800 25 0.03 12 400.0 8.615190
0.344610 8.612532 0.000060
- 1 NHZ 800 25 0.03 14 466.7 8.060570
0.322420 8.148892 0.075040
- 1 NHZ 800 25 0.03 16 533.3 7.483890
0.299360 7.839986 1.414964
- 1 NHZ 800 25 0.03 20 666.7 7.946680
0.317870 7.468441 2.263552
+ 1 NHZ 500 25 0.03 1 33.3 18.544770
0.741790 18.345569 0.072114
+ 1 NHZ 500 25 0.03 2 66.7 16.514670
0.660590 15.965606 0.690848
+ 1 NHZ 500 25 0.03 4 133.3 10.803490
0.432140 10.847291 0.010273
+ 1 NHZ 500 25 0.03 6 200.0 8.325420
0.333020 8.511910 0.313597
+ 1 NHZ 500 25 0.03 8 266.7 7.235040
0.289400 7.471680 0.668618
+ 1 NHZ 500 25 0.03 10 333.3 6.889130
0.275570 6.941106 0.035575
+ 1 NHZ 500 25 0.03 12 400.0 6.515130
0.260610 6.638548 0.224272
+ 1 NHZ 500 25 0.03 14 466.7 6.251600
0.250060 6.450982 0.635748
+ 1 NHZ 500 25 0.03 16 533.3 6.374040
0.254960 6.327117 0.033871
+ 1 NHZ 500 25 0.03 20 666.7 6.232320
0.249290 6.179260 0.045303
+ 1 NHZ 500 25 0.03 24 800.0 6.170270
0.246810 6.097933 0.085900
+ 1 NHZ 500 25 0.03 28 933.3 6.451310
0.258050 6.048548 2.436065
+ 1 NHZ 600 25 0.03 1 33.3 20.994480
0.839780 21.181821 0.049766
+ 1 NHZ 600 25 0.03 2 66.7 19.016130
0.760650 19.263130 0.105445
+ 1 NHZ 600 25 0.03 4 133.3 12.426330
0.497230 13.456574 4.293049
+ 1 NHZ 600 25 0.03 6 200.0 10.197270
0.407890 10.330987 0.107470
+ 1 NHZ 600 25 0.03 8 266.7 9.721400
0.458480 8.884994 3.328074
+ 1 NHZ 600 25 0.03 10 333.3 8.034940
0.435860 8.136749 0.054560
+ 1 NHZ 600 25 0.03 12 400.0 7.712380
0.431660 7.707042 0.000153
+ 1 NHZ 600 25 0.03 14 466.7 7.703030
0.431540 7.439589 0.372671
+ 1 NHZ 600 25 0.03 16 533.3 7.314080
0.426530 7.262529 0.014608
+ 1 NHZ 600 25 0.03 20 666.7 7.299390
0.426350 7.050725 0.340171
+ 1 NHZ 600 25 0.03 24 800.0 6.647380
0.418090 6.934019 0.470036
+ 1 NHZ 600 25 0.03 28 933.3 6.999720
0.422530 6.863079 0.104580
+ 1 NHZ 800 25 0.03 1 33.3 24.098390
0.963940 23.891725 0.045966
+ 1 NHZ 800 25 0.03 2 66.7 22.581070
0.903240 22.871387 0.103309
+ 1 NHZ 800 25 0.03 4 133.3 17.796030
0.711840 17.516076 0.154671
+ 1 NHZ 800 25 0.03 6 200.0 13.554140
0.542170 12.953926 1.225577
+ 1 NHZ 800 25 0.03 8 266.7 10.998480
0.439940 10.610081 0.779416
+ 1 NHZ 800 25 0.03 10 333.3 9.698230
0.387930 9.349782 0.806804
+ 1 NHZ 800 25 0.03 12 400.0 8.615190
0.344610 8.612530 0.000060
+ 1 NHZ 800 25 0.03 14 466.7 8.060570
0.322420 8.148891 0.075038
+ 1 NHZ 800 25 0.03 16 533.3 7.483890
0.299360 7.839985 1.414960
+ 1 NHZ 800 25 0.03 20 666.7 7.946680
0.317870 7.468441 2.263554
1 NHZ 800 25 0.03 24 800.0 7.211550
0.288460 7.262787 0.031550
- 1 NHZ 800 25 0.03 28 933.3 6.728530
0.269140 7.137460 2.308564
+ 1 NHZ 800 25 0.03 28 933.3 6.728530
0.269140 7.137460 2.308566
1 NHZ 800 25 0.03 32 1066.7 7.019760
0.280790 7.055580 0.016274
# No model set for temperature/pressure dependencies of rate/eq. constants
# Chemical shifts are given at reference temperature: 0 C;
@@ -77,26 +75,26 @@
# type temp/P val err
PA: 25 0.943672 0.000000 f
-PB: 25 0.056328 0.009212 u
+PB: 25 0.056328 0.009186 u
# type temp/P val err
-KAB: 25 382.634 50.551 u
+KAB: 25 382.636 50.657 u
# Covariance matrices for P and KEX variables
# Temp/P = 25
# P1 KEX0
- 1 -0.8146
- -0.8146 1
+ 1 -0.8158
+ -0.8158 1
# type res nucl ord val err
CS0_A: 1 H 0 0.000000 0.000000 f
-CS0_B: 1 H 0 -2.933241 169.681543 u
+CS0_B: 1 H 0 0.088235 11224.024778 u
CS0_A: 1 N 0 0.000000 0.000000 f
-CS0_B: 1 N 0 27.240643 1674.981485 u
+CS0_B: 1 N 0 0.845133 110803.181938 u
# type res nucl/coh temp/P sfrq val err
-R2_A: 1 NHZ 25 500 6.016000 0.080323 u g
-R2_A: 1 NHZ 25 600 6.769954 0.125654 u g
-R2_A: 1 NHZ 25 800 6.890713 0.108884 u g
+R2_A: 1 NHZ 25 500 6.016001 0.080309 u g
+R2_A: 1 NHZ 25 600 6.769957 0.125677 u g
+R2_A: 1 NHZ 25 800 6.890714 0.109032 u g
r21518 - /branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/