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17 changes: 16 additions & 1 deletion algorithms/symmetry/cosym/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -40,44 +40,59 @@

min_i_mean_over_sigma_mean = 4
.type = float(value_min=0)
.short_caption = "Minimum <I>/<σ>"

min_cc_half = 0.6
.type = float(value_min=0, value_max=1)
.short_caption = "Minimum CC½"

lattice_group = None
.type = space_group
.short_caption = "Lattice group"

space_group = None
.type = space_group
.short_caption = "Space group"

lattice_symmetry_max_delta = 5.0
.type = float(value_min=0)
.short_caption = "Lattice symmetry max δ"

best_monoclinic_beta = True
.type = bool
.help = "If True, then for monoclinic centered cells, I2 will be preferred over C2 if"
"it gives a less oblique cell (i.e. smaller beta angle)."
.short_caption = "Best monoclinic β"

dimensions = Auto
.type = int(value_min=2)
.short_caption = "Dimensions"

use_curvatures = True
.type = bool
.short_caption = "Use curvatures"

weights = count standard_error
.type = choice
.short_caption = "Weights"

min_pairs = 3
.type = int(value_min=1)
.help = 'Minimum number of pairs for inclusion of correlation coefficient in calculation of Rij matrix.'
.short_caption = "Minimum number of pairs"

minimization {
minimization
.short_caption = "Minimization"
{
engine = *scitbx scipy
.type = choice
.short_caption = "Engine"
max_iterations = 100
.type = int(value_min=0)
.short_caption = "Maximum number of iterations"
max_calls = None
.type = int(value_min=0)
.short_caption = "Maximum number of calls"
}

nproc = None
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1 change: 1 addition & 0 deletions newsfragments/1969.doc
Original file line number Diff line number Diff line change
@@ -0,0 +1 @@
Update some Cosym and resolution-related PHIL descriptions.
1 change: 1 addition & 0 deletions util/exclude_images.py
Original file line number Diff line number Diff line change
Expand Up @@ -18,6 +18,7 @@
.help = "Input in the format exp:start:end"
"Exclude a range of images (start, stop) from the dataset with"
"experiment identifier exp (inclusive of frames start, stop)."
.short_caption = "Exclude images"
.expert_level = 1
"""
)
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13 changes: 11 additions & 2 deletions util/resolution_analysis.py
Original file line number Diff line number Diff line change
Expand Up @@ -345,12 +345,15 @@ def miller_array_from_mtz(unmerged_mtz, anomalous=False, labels=None):
.expert_level = 1
cc_half_method = *half_dataset sigma_tau
.type = choice
.short_caption = "CC½ method"
cc_half_significance_level = 0.1
.type = float(value_min=0, value_max=1)
.expert_level = 1
.short_caption = "CC½ significance level"
cc_half_fit = polynomial *tanh
.type = choice
.expert_level = 1
.short_caption = "CC½ fit"
isigma = None
.type = float(value_min=0)
.help = "Minimum value of the unmerged <I/sigI> in the outer resolution shell"
Expand All @@ -374,25 +377,31 @@ def miller_array_from_mtz(unmerged_mtz, anomalous=False, labels=None):
reflections_per_bin = 10
.type = int
.help = "Minimum number of reflections per bin."
.short_caption = "Minimum number of reflections per bin"
binning_method = *counting_sorted volume
.type = choice
.help = "Use equal-volume bins or bins with approximately equal numbers of reflections per bin."
.short_caption = "Equal-volume or equal #ref binning."
.expert_level = 1
anomalous = False
.type = bool
.short_caption = "Keep anomalous pairs separate in merging statistics"
.help = "Keep anomalous pairs separate in merging statistics"
.short_caption = "Anomalous"
.expert_level = 1
labels = None
.type = strings
.short_caption = "Labels"
space_group = None
.type = space_group
.expert_level = 1
.short_caption = "Space group"
reference = None
.type = path
.short_caption = "Reference"
emax = 4
.type = float(value_min = 0)
.help = "Reject reflecitons with normalised intensities E^2 > emax^2"
.help = "Reject reflections with normalised intensities E^2 > emax^2"
.short_caption = "Maximum normalised intensity"
"""


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