Merge pull request #237 from leeping/support-eval-handler-grads

[Evaluator] Support gradients of handler attributes

src/evaluator_io.py

@@ -308,11 +308,15 @@ def _parameter_value_from_gradient_key(self, gradient_key):
  bool
  Returns True if the parameter is a cosmetic one.
  """
+ import simtk.unit as simtk_unit
 
  parameter_handler = self.FF.openff_forcefield.get_parameter_handler(
  gradient_key.tag
  )
- parameter = parameter_handler.parameters[gradient_key.smirks]
+ parameter = (
+ parameter_handler if gradient_key.smirks is None
+ else parameter_handler.parameters[gradient_key.smirks]
+ )
 
  attribute_split = re.split(r"(\d+)", gradient_key.attribute)
  attribute_split = list(filter(None, attribute_split))
@@ -343,6 +347,9 @@ def _parameter_value_from_gradient_key(self, gradient_key):
  ):
  is_cosmetic = True
 
+ if not isinstance(parameter_value, simtk_unit.Quantity):
+ parameter_value = parameter_value * simtk_unit.dimensionless
+
  return openmm_quantity_to_pint(parameter_value), is_cosmetic
 
  def _extract_physical_parameter_values(self):
@@ -461,9 +468,16 @@ def submit_jobs(self, mvals, AGrad=True, AHess=True):
  string_key = field_list[0]
  key_split = string_key.split("/")
 
- parameter_tag = key_split[0].strip()
- parameter_smirks = key_split[3].strip()
- parameter_attribute = key_split[2].strip()
+ if len(key_split) == 3 and key_split[0] == "":
+ parameter_tag = key_split[1].strip()
+ parameter_smirks = None
+ parameter_attribute = key_split[2].strip()
+ elif len(key_split) == 4:
+ parameter_tag = key_split[0].strip()
+ parameter_smirks = key_split[3].strip()
+ parameter_attribute = key_split[2].strip()
+ else:
+ raise NotImplementedError()
 
  # Use the full attribute name (e.g. k1) for the gradient key.
  parameter_gradient_key = ParameterGradientKey(

src/openmmio.py

@@ -33,6 +33,13 @@
 from forcebalance.output import getLogger
 logger = getLogger(__name__)
 try:
+ # Try importing openmm using >=7.6 namespace
+ from openmm.app import *
+ from openmm import *
+ from simtk.unit import *
+ import openmm._openmm as _openmm
+except ImportError:
+ # Try importing openmm using <7.6 namespace
  from simtk.openmm.app import *
  from simtk.openmm import *
  from simtk.unit import *