Set ForceField().aromaticity_model to default, expose setter
mattwthompson
Showing 1 of 3 files from the diff.
Newly tracked file
...enforcefield/typing/engines/smirnoff/forcefield.py
changed.
Other files ignored by Codecov
docs/releasehistory.rst
has changed.
openforcefield/tests/test_forcefield.py
has changed.
@@ -267,6 +267,7 @@
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| 267 | 267 | def __init__( |
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| 268 | 268 | self, |
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| 269 | 269 | *sources, |
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| 270 | + | aromaticity_model=DEFAULT_AROMATICITY_MODEL, |
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| 270 | 271 | parameter_handler_classes=None, |
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| 271 | 272 | parameter_io_handler_classes=None, |
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| 272 | 273 | disable_version_check=False, |
@@ -285,6 +286,8 @@
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| 285 | 286 | If multiple files are specified, any top-level tags that are repeated will be merged if they are compatible, |
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| 286 | 287 | with files appearing later in the sequence resulting in parameters that have higher precedence. |
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| 287 | 288 | Support for multiple files is primarily intended to allow solvent parameters to be specified by listing them last in the sequence. |
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| 289 | + | aromaticity_model : string, default='OEAroModel_MDL' |
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| 290 | + | The aromaticity model used by the force field. Currently, only 'OEAroModel_MDL' is supported |
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| 288 | 291 | parameter_handler_classes : iterable of ParameterHandler classes, optional, default=None |
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| 289 | 292 | If not None, the specified set of ParameterHandler classes will be instantiated to create the parameter object model. |
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| 290 | 293 | By default, all imported subclasses of ParameterHandler are automatically registered. |
@@ -320,6 +323,7 @@
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| 320 | 323 | # Clear all object fields |
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| 321 | 324 | self._initialize() |
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| 322 | 325 | ||
| 326 | + | self.aromaticity_model = aromaticity_model |
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| 323 | 327 | # Store initialization options |
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| 324 | 328 | self.disable_version_check = disable_version_check |
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| 325 | 329 | # if True, we won't check which SMIRNOFF version number we're parsing |
@@ -361,7 +365,7 @@
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| 361 | 365 | self._disable_version_check = ( |
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| 362 | 366 | False # if True, will disable checking compatibility version |
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| 363 | 367 | ) |
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| 364 | - | self._aromaticity_model = DEFAULT_AROMATICITY_MODEL # aromaticity model |
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| 368 | + | self._aromaticity_model = None |
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| 365 | 369 | self._parameter_handler_classes = ( |
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| 366 | 370 | OrderedDict() |
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| 367 | 371 | ) # Parameter handler classes that _can_ be initialized if needed |
@@ -374,7 +378,6 @@
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| 374 | 378 | self._parameter_io_handlers = ( |
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| 375 | 379 | OrderedDict() |
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| 376 | 380 | ) # ParameterIO classes to be used for each file type |
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| 377 | - | self._aromaticity_model = None |
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| 378 | 381 | self._author = None |
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| 379 | 382 | self._date = None |
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| 380 | 383 |
@@ -414,7 +417,19 @@
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| 414 | 417 | ) |
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| 415 | 418 | ) |
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| 416 | 419 | ||
| 417 | - | def _set_aromaticity_model(self, aromaticity_model): |
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| 420 | + | @property |
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| 421 | + | def aromaticity_model(self): |
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| 422 | + | """Returns the aromaticity model for this ForceField object. |
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| 423 | + | ||
| 424 | + | Returns |
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| 425 | + | ------- |
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| 426 | + | aromaticity_model |
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| 427 | + | The aromaticity model for this force field. |
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| 428 | + | """ |
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| 429 | + | return self._aromaticity_model |
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| 430 | + | ||
| 431 | + | @aromaticity_model.setter |
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| 432 | + | def aromaticity_model(self, aromaticity_model): |
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| 418 | 433 | """ |
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| 419 | 434 | Register that this forcefield is using an aromaticity model. Will check for |
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| 420 | 435 | compatibility with other aromaticity model(s) already in use. |
@@ -441,17 +456,6 @@
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| 441 | 456 | ||
| 442 | 457 | self._aromaticity_model = aromaticity_model |
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| 443 | 458 | ||
| 444 | - | @property |
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| 445 | - | def aromaticity_model(self): |
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| 446 | - | """Returns the aromaticity model for this ForceField object. |
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| 447 | - | ||
| 448 | - | Returns |
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| 449 | - | ------- |
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| 450 | - | aromaticity_model |
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| 451 | - | The aromaticity model for this force field. |
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| 452 | - | """ |
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| 453 | - | return self._aromaticity_model |
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| 454 | - | ||
| 455 | 459 | def _add_author(self, author): |
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| 456 | 460 | """ |
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| 457 | 461 | Add an author to this forcefield. If this functional is called multiple times, all provided authors |
@@ -964,7 +968,7 @@
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| 964 | 968 | # others loaded by this ForceField |
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| 965 | 969 | if "aromaticity_model" in smirnoff_data["SMIRNOFF"]: |
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| 966 | 970 | aromaticity_model = smirnoff_data["SMIRNOFF"]["aromaticity_model"] |
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| 967 | - | self._set_aromaticity_model(aromaticity_model) |
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| 971 | + | self.aromaticity_model = aromaticity_model |
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| 968 | 972 | ||
| 969 | 973 | elif self._aromaticity_model is None: |
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| 970 | 974 | raise ParseError( |
| Files | Coverage |
|---|---|
| openforcefield | 70.80% |
| Project Totals (18 files) | 70.80% |
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239710028
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