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(Automatic model building step, AMB).
(1) In the model building step: determines the maximum energy range of a ring system.
In the model building step, the energy window, specified with the "-ewindow" flag, primarily limits the ring conformations allowed in the torsion search step.
(Automatic model building step, AMB) 4) The phases calculated from auto-built models of step 3 were combined with the step-2 prime-and-switched phases in SIGMAA (Read, 1986) with the appropriate weights between the phases from the above two sources.
-buildff a MMFF94s MMFF94Specifies MMFF94s_thenc Specifies typetype of a molecular force field used in the model building step [default = MMFF94s_NoEstat] -searchff a MMFF94s MMFF94Specifies MMFF94s_thenc Specifies typetype of a molecular force field used in the torsion search step [default = MMFF94s_NoEstat].
Redo every model building step from step 1 in the original model construction (previous section).
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As a result, users often do not need to run the model-building step themselves, although experienced users can choose to build their own models whenever new samples become available.
To reduce computational cost and improve detection of small defects, a useful approach is to divide the waveform tomography procedure into two steps: first, a low-frequency model-building step aimed at recovering background structure, and second, a high-frequency imaging step targeting defects.
This will be our "final model" from the covariate model-building step.
Moreover, model-building step in our tool is an offline process.
Because this was not derived from cross-validation in which some data are withheld from the model-building step for validation, however, the predictive power would be inflated due to overfitting.
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