Relax 3.3.0

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Revision as of 14:35, 3 September 2014 by Bugman (talk | contribs) (Minimisation user function name changes.)
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Description

Renaming of the calculate, grid_search and minimise user functions to minimise.calculate, minimise.grid_search and minimise.execute respectively.


For CPMG statistics: 3 fields, with each 20 nr of cpmg points. Total number of dispersion points per spin is: 60

For R1rho experiments: 3 fields, with each 10 nr of spin lock offsets, where each offset has been measured at 5 different spin lock fields. Per field, there is 50 dispersion points. Total number of dispersion points per spin is: 150 


100 single spins analysis:
No Rex:                      0.839+/-0.018 ->   0.279+/-0.007,   3.004x faster.
LM63:                        1.633+/-0.040 ->   0.778+/-0.007,   2.098x faster.
LM63 3-site:                 3.188+/-0.066 ->   1.022+/-0.010,   3.120x faster.
CR72:                        2.615+/-0.018 ->   1.614+/-0.024,   1.621x faster.
CR72 full:                   2.678+/-0.020 ->   1.839+/-0.165,   1.456x faster.
IT99:                        1.837+/-0.030 ->   0.881+/-0.010,   2.086x faster.
TSMFK01:                     1.665+/-0.049 ->   0.742+/-0.007,   2.243x faster.
B14:                         5.851+/-0.133 ->   3.978+/-0.049,   1.471x faster.
B14 full:                    5.789+/-0.102 ->   4.065+/-0.059,   1.424x faster.
NS CPMG 2-site expanded:     8.225+/-0.196 ->   4.140+/-0.062,   1.987x faster.
NS CPMG 2-site 3D:         240.027+/-3.182 ->  45.056+/-0.584,   5.327x faster.
NS CPMG 2-site 3D full:    240.910+/-4.882 ->  45.230+/-0.540,   5.326x faster.
NS CPMG 2-site star:       186.480+/-2.299 ->  36.400+/-0.397,   5.123x faster.
NS CPMG 2-site star full:  187.111+/-2.791 ->  36.745+/-0.689,   5.092x faster.
MMQ CR72:                    5.821+/-0.088 ->   4.261+/-0.049,   1.366x faster.
NS MMQ 2-site:             368.639+/-3.248 ->  81.435+/-0.776,   4.527x faster.
NS MMQ 3-site linear:      393.104+/-4.055 ->  91.227+/-1.184,   4.309x faster.
NS MMQ 3-site:             398.257+/-5.613 ->  92.818+/-1.723,   4.291x faster.
M61:                         1.622+/-0.023 ->   0.889+/-0.012,   1.823x faster.
DPL94:                      23.525+/-0.409 ->   1.138+/-0.035,  20.676x faster.
TP02:                       20.191+/-0.375 ->   1.238+/-0.020,  16.308x faster.
TAP03:                      31.993+/-0.235 ->   1.956+/-0.025,  16.353x faster.
MP05:                       24.892+/-0.354 ->   1.431+/-0.014,  17.395x faster.
NS R1rho 2-site:           245.961+/-2.637 ->  36.308+/-0.458,   6.774x faster.
NS R1rho 3-site linear:    292.916+/-4.264 ->  70.334+/-0.829,   4.165x faster.
NS R1rho 3-site:           296.054+/-3.808 ->  72.046+/-0.740,   4.109x faster.

Cluster of 100 spins analysis:
No Rex:                      0.826+/-0.016 ->   0.008+/-0.001, 100.732x faster. 
LM63:                        1.625+/-0.031 ->   0.037+/-0.000,  43.694x faster. 
LM63 3-site:                 3.125+/-0.075 ->   0.068+/-0.001,  45.827x faster. 
CR72:                        2.610+/-0.035 ->   0.118+/-0.001,  22.138x faster. 
CR72 full:                   2.674+/-0.021 ->   0.122+/-0.001,  21.882x faster. 
IT99:                        0.018+/-0.000 ->   0.009+/-0.000,   2.044x faster. IT99: Cluster of only 1 spin analysis, since v. 3.2.2 had a bug with clustering analysis.:
TSMFK01:                     1.691+/-0.091 ->   0.039+/-0.000,  43.369x faster. 
B14:                         5.891+/-0.127 ->   0.523+/-0.004,  11.264x faster. 
B14 full:                    5.818+/-0.127 ->   0.515+/-0.021,  11.295x faster. 
NS CPMG 2-site expanded:     8.167+/-0.159 ->   0.702+/-0.008,  11.638x faster. 
NS CPMG 2-site 3D:         238.717+/-3.025 ->  41.380+/-0.950,   5.769x faster. 
NS CPMG 2-site 3D full:    507.411+/-803.089 ->  41.852+/-1.317,  12.124x faster. 
NS CPMG 2-site star:       187.004+/-1.935 ->  30.823+/-0.371,   6.067x faster. 
NS CPMG 2-site star full:  187.852+/-2.698 ->  30.882+/-0.671,   6.083x faster. 
MMQ CR72:                    5.961+/-0.086 ->   0.880+/-0.013,   6.774x faster. 
NS MMQ 2-site:             369.150+/-3.742 ->  75.403+/-1.095,   4.896x faster. 
NS MMQ 3-site linear:      390.939+/-4.415 ->  81.999+/-0.500,   4.768x faster. 
NS MMQ 3-site:             394.257+/-7.500 ->  83.291+/-1.552,   4.733x faster. 
M61:                         1.607+/-0.023 ->   0.035+/-0.000,  45.404x faster. 
DPL94:                      23.872+/-0.505 ->   0.145+/-0.002, 164.180x faster. 
TP02:                       20.445+/-0.411 ->   0.172+/-0.004, 118.662x faster. 
TAP03:                      32.212+/-0.234 ->   0.294+/-0.002, 109.714x faster. 
MP05:                       25.013+/-0.362 ->   0.188+/-0.003, 132.834x faster. 
NS R1rho 2-site:           246.024+/-3.724 ->  33.119+/-0.320,   7.428x faster. 
NS R1rho 3-site linear:    286.851+/-3.294 ->  64.882+/-0.687,   4.421x faster. 
NS R1rho 3-site:           287.560+/-4.145 ->  64.679+/-1.241,   4.446x faster.

Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).


CHANGES file

Version 3.3.0 (? September 2014, from /trunk) http://svn.gna.org/svn/relax/tags/3.3.0


See also

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