leonarski_f
511be0c366
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* `rugnux --model` adopts the model's space group as a label where the data were merged in its enantiomorph, instead of reindexing the reflections - which swapped I(+) with I(-). * `rugnux --model` warns, naming the atom, when the anomalous density at the model's atoms comes out inverted, which means the data and the model are in opposite hands. * `rugnux --model` writes an anomalous difference map (`<prefix>_anom.ccp4`) when the merge kept the Bijvoet split, and names the ten model atoms it peaks highest on as `ANOMALOUS_SITE_01`..`_10`. * `MEAN_ATOM_DENSITY_SIGMA` is read from the map by cubic rather than linear interpolation and comes out around a tenth higher; it is no longer comparable with the figure earlier versions printed. * `rugnux --model` reads an mmCIF coordinate file as well as a PDB one, gzipped or not, taking the format from the file's content rather than its name. * A model `rugnux --model` cannot use is reported as a `WARNING:` line in the results report instead of only in the log. * The rugnux results report has a `10. MODEL VALIDATION` section when `--model` was given; `REPORT_VERSION` is 4, `WARNINGS` moves to section 11 and no existing key changed. * The rugnux results report records how the run was invoked, what it cost and what it ran on: `COMMAND_LINE=`, `WALL_TIME=` and `GPU_COUNT=` / `GPU=`. * rugnux says which GPUs it can see before it starts processing. * `rugnux --export-unmerged` also writes `<prefix>_unmerged.mtz` on a `--no-merge` run, and is ignored on a run with no output prefix instead of writing a file called `_unmerged.mtz`. * `/start` asks the writer whether the run can be written before the detector is armed, so a run whose master file already exists, or whose output directory cannot be created, is refused up front with the writer's own message. This needs the TCP image stream or the built-in HDF5 writer; the ZeroMQ stream is unchanged. * A calibration that fails goes to `Error` carrying the reason instead of `Inactive`, so `/wait_till_done` and `/wait_until_running` report it; a cancelled calibration still goes to `Inactive`. * `/wait_till_done` answers 500 with the message when a collection ended in an error. A cancelled collection and a collection that only triggered a warning still answer 200. * A pending start failure is discarded by `/cancel` and `/deactivate`, as it already was by `/start` and `/initialize`. * `/scan_result` no longer reports the previous run's images after a collection that failed to start, or after `/deactivate`. * The TCP image stream protocol version is 4. `jfjoch_writer` and `jfjoch_broker` have to be of the same release, as before. Reviewed-on: #75
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91 lines
3.8 KiB
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fast_float by Daniel Lemire
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fast_float by João Paulo Magalhaes
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with contributions from Eugene Golushkov
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with contributions from Maksim Kita
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with contributions from Marcin Wojdyr
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with contributions from Neal Richardson
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with contributions from Tim Paine
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with contributions from Fabio Pellacini
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with contributions from Lénárd Szolnoki
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with contributions from Jan Pharago
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with contributions from Maya Warrier
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with contributions from Taha Khokhar
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with contributions from Anders Dalvander
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Licensed under the Apache License, Version 2.0, or the
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MIT License or the Boost License. This file may not be copied,
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modified, or distributed except according to those terms.
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MIT License Notice
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MIT License
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Copyright (c) 2021 The fast_float authors
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Permission is hereby granted, free of charge, to any
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person obtaining a copy of this software and associated
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documentation files (the "Software"), to deal in the
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Software without restriction, including without
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limitation the rights to use, copy, modify, merge,
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publish, distribute, sublicense, and/or sell copies of
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the Software, and to permit persons to whom the Software
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is furnished to do so, subject to the following
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conditions:
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The above copyright notice and this permission notice
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shall be included in all copies or substantial portions
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of the Software.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF
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ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED
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TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A
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PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT
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SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
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CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
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OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR
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IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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DEALINGS IN THE SOFTWARE.
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Apache License (Version 2.0) Notice
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Copyright 2021 The fast_float authors
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Licensed under the Apache License, Version 2.0 (the "License");
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you may not use this file except in compliance with the License.
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You may obtain a copy of the License at
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http://www.apache.org/licenses/LICENSE-2.0
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Unless required by applicable law or agreed to in writing, software
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distributed under the License is distributed on an "AS IS" BASIS,
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WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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See the License for the specific language governing permissions and
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BOOST License Notice
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Boost Software License - Version 1.0 - August 17th, 2003
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Permission is hereby granted, free of charge, to any person or organization
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obtaining a copy of the software and accompanying documentation covered by
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execute, and transmit the Software, and to prepare derivative works of the
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Software, and to permit third-parties to whom the Software is furnished to
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do so, all subject to the following:
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The copyright notices in the Software and this entire statement, including
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the above license grant, this restriction and the following disclaimer,
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must be included in all copies of the Software, in whole or in part, and
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all derivative works of the Software, unless such copies or derivative
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works are solely in the form of machine-executable object code generated by
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a source language processor.
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
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FOR ANY DAMAGES OR OTHER LIABILITY, WHETHER IN CONTRACT, TORT OR OTHERWISE,
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ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER
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DEALINGS IN THE SOFTWARE.
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