Merge pull request #34 from dprada/main

Bug fixed with units translation

devtools/conda-envs/development_env.yaml

@@ -13,6 +13,9 @@ dependencies:
 - sphinx
 - sphinx_rtd_theme
 - sphinxcontrib-bibtex
+- sphinx-remove-toctrees
+- sphinx-copybutton
 - myst-nb
 - jupyterlab
 - pyyaml
+- mamba

devtools/conda-envs/docs_env.yaml

@@ -7,6 +7,8 @@ dependencies:
 - sphinx
 - sphinx_rtd_theme
 - sphinxcontrib-bibtex
+- sphinx-remove-toctrees
+- sphinx-copybutton
 - myst-nb
 - openmm
 - unyt

devtools/requirements.yaml

@@ -50,6 +50,7 @@ development:
     - *docs_dependencies
     - jupyterlab
     - pyyaml
+    - mamba
 
 conda-build:
   channels:

pyunitwizard/forms/__init__.py

@@ -10,10 +10,9 @@
 dict_get_unit={}
 dict_change_value={}
 dict_make_quantity={}
-dict_translate={} # This contains a sub-dictionary for each loaded library. Contains functions such as to_pint
+dict_translate_quantity={} # This contains a sub-dictionary for each loaded library. Contains functions such as to_pint
+dict_translate_unit={} # This contains a sub-dictionary for each loaded library. Contains functions such as to_pint
 dict_convert={}
-dict_string_to_quantity={}
-dict_to_string={}
 dict_dimensionality={}
 dict_compatibility={}
 
@@ -40,32 +39,44 @@ def load_library(library: str) -> None:
     dict_change_value[library] = api.change_value
     dict_make_quantity[library] = api.make_quantity
     dict_convert[library] = api.convert
-    dict_translate[library] = {}
-    dict_string_to_quantity[library] = api.string_to_quantity
-    dict_to_string[library] = api.to_string
+    dict_translate_quantity[library] = {}
+    dict_translate_unit[library] = {}
     dict_dimensionality[library] = api.dimensionality
     dict_compatibility[library] = api.compatibility
 
-    dict_translate[library]['string'] = api.to_string
+    dict_translate_quantity[library]['string'] = api.quantity_to_string
+    dict_translate_unit[library]['string'] = api.unit_to_string
     api_string = _import_module('.api_string', _base_package)
-    dict_translate['string'][library]= getattr(api_string, 'to_'+library.replace('.','_'))
+    dict_translate_quantity['string'][library]= getattr(api_string, 'quantity_to_'+library.replace('.','_'))
+    dict_translate_unit['string'][library]= getattr(api_string, 'unit_to_'+library.replace('.','_'))
     del(api_string)
 
     for method in api.__dict__.keys():
-        if method.startswith('to_'):
-            out_form = method.replace('to_','').replace('_','.')
+        if method.startswith('quantity_to_'):
+            out_form = method.replace('quantity_to_','').replace('_','.')
             if out_form in loaded_libraries:
-                dict_translate[library][out_form] = getattr(api, method)
+                dict_translate_quantity[library][out_form] = getattr(api, method)
+        if method.startswith('unit_to_'):
+            out_form = method.replace('unit_to_','').replace('_','.')
+            if out_form in loaded_libraries:
+                dict_translate_unit[library][out_form] = getattr(api, method)
+
     if api.parser:
         loaded_parsers.append(library)
 
     for library_loaded in loaded_libraries:
         api = _import_module('.'+_forms_apis_modules[library_loaded], _base_package)
         for method in api.__dict__.keys():
-            if method.startswith('to_'):
-                out_form=method.replace('to_','').replace('_','.')
+            if method.startswith('quantity_to_'):
+                out_form=method.replace('quantity_to_','').replace('_','.')
+                if out_form == library:
+                    dict_translate_quantity[library_loaded][library]= getattr(api, method)
+                    break
+        for method in api.__dict__.keys():
+            if method.startswith('unit_to_'):
+                out_form=method.replace('unit_to_','').replace('_','.')
                 if out_form == library:
-                    dict_translate[library_loaded][library]= getattr(api, method)
+                    dict_translate_unit[library_loaded][library]= getattr(api, method)
                     break
 
     loaded_libraries.append(library)
@@ -85,9 +96,8 @@ def load_library(library: str) -> None:
 dict_change_value['string'] = api.change_value
 dict_make_quantity['string'] = api.make_quantity
 dict_convert['string'] = api.convert
-dict_translate['string']={}
-dict_string_to_quantity['string'] = api.string_to_quantity
-dict_to_string['string'] = api.to_string
+dict_translate_quantity['string']={}
+dict_translate_unit['string']={}
 dict_dimensionality['string'] = api.dimensionality
 dict_compatibility['string'] = api.compatibility
 

pyunitwizard/forms/api_openmm_unit.py

@@ -54,7 +54,7 @@ def is_unit(quantity_or_unit: Any) -> bool:
     'luminous intensity' : '[Cd]'
 }
 
-def dimensionality(quantity_or_unit: Union[openmm_unit.Quantity, openmm_unit.Quantity]) -> Dict[str, int]:
+def dimensionality(quantity_or_unit: Union[openmm_unit.Quantity, openmm_unit.Unit]) -> Dict[str, int]:
     """ Returns the dimensionality of the quantity or unit.
 
         Parameters
@@ -89,8 +89,8 @@ def dimensionality(quantity_or_unit: Union[openmm_unit.Quantity, openmm_unit.Qua
 
     return dimensionality_dict
 
-def compatibility(quantity_or_unit_1: Union[openmm_unit.Quantity, openmm_unit.Quantity], 
-                  quantity_or_unit_2: Union[openmm_unit.Quantity, openmm_unit.Quantity]) -> bool:
+def compatibility(quantity_or_unit_1: Union[openmm_unit.Quantity, openmm_unit.Unit], 
+                  quantity_or_unit_2: Union[openmm_unit.Quantity, openmm_unit.Unit]) -> bool:
     """ Check whether two quantities or units are compatible.
 
         Parameters
@@ -117,15 +117,15 @@ def compatibility(quantity_or_unit_1: Union[openmm_unit.Quantity, openmm_unit.Qu
 
 
 def make_quantity(value: Union[int, float, ArrayLike], 
-                  unit: openmm_unit.unit) -> openmm_unit.Quantity:
+                  unit: openmm_unit.Unit) -> openmm_unit.Quantity:
     """ Returns an openmm quantity.
 
         Parmeters
         ---------
         value: int, float or ArrayLike
             The value of the quantity.
 
-        unit : openmm_unit.unit
+        unit : openmm_unit.Unit
             The unit.
         
         Returns
@@ -136,24 +136,44 @@ def make_quantity(value: Union[int, float, ArrayLike],
 
     return openmm_unit.Quantity(value, unit)
 
-def string_to_quantity(string):
 
-    raise LibraryWithoutParserError('openmm.unit')
+def get_value(quantity: openmm_unit.Quantity) -> Union[int, float, ArrayLike]:
+    """ Returns the value of the quantity.
+        
+        Parameters
+        -----------
+        quantity : openmm.unit.Quantity
+            A quanitity or a unit.
+        
+        Returns
+        -------
+        int, float or ArrrayLike
+            The value.
+    """
+    return quantity._value
 
-def to_string(quantity_or_unit: Union[openmm_unit.Quantity, openmm_unit.Quantity]) -> str:
-    """ Convert a quantity to string. 
 
+def get_unit(quantity: openmm_unit.Quantity) -> openmm_unit.Unit:
+    """ Returns the units of the quantity.
+        
         Parameters
         -----------
-        quantity_or_unit : openmm_unit.Quantity or openmm_unit.Quantity
+        quantity : openmm.unit.Quantity
             A quanitity or a unit.
-
+        
         Returns
         -------
-        str
-            The quantitity as a string.
+        openmm.unit.Unit
+            The unit.
     """
-    return quantity_or_unit.__str__()
+    return quantity.unit
+
+
+def change_value(quantity: openmm_unit.Quantity,
+                 value: Union[int, float, ArrayLike]) -> openmm_unit.Quantity:
+
+    return make_quantity(value, get_unit(quantity))
+
 
 def convert(quantity: openmm_unit.Quantity, 
             unit: openmm_unit.Unit) -> openmm_unit.Quantity:
@@ -174,42 +194,54 @@ def convert(quantity: openmm_unit.Quantity,
     """
     return quantity.in_units_of(unit)
 
-def get_value(quantity: openmm_unit.Quantity) -> Union[int, float, ArrayLike]:
-    """ Returns the value of the quantity.
-        
+
+## Parser
+
+def string_to_quantity(string):
+
+    raise LibraryWithoutParserError('openmm.unit')
+
+def string_to_unit(string):
+
+    raise LibraryWithoutParserError('openmm.unit')
+
+
+## To string
+
+def quantity_to_string(quantity: openmm_unit.Quantity) -> str:
+    """ Convert a quantity to string. 
+
         Parameters
         -----------
-        quantity : openmm.unit.Quantity
-            A quanitity or a unit.
-        
+        quantity : openmm_unit.Quantity
+            A quanitity.
+
         Returns
         -------
-        int, float or ArrrayLike
-            The value.
+        str
+            The quantitity as a string.
     """
-    return quantity._value
+    return quantity.__str__()
+
+def unit_to_string(unit: openmm_unit.Unit) -> str:
+    """ Convert a unit to string. 
 
-def get_unit(quantity: openmm_unit.Quantity) -> openmm_unit.Unit:
-    """ Returns the units of the quantity.
-        
         Parameters
         -----------
-        quantity : openmm.unit.Quantity
-            A quanitity or a unit.
-        
+        unit : openmm_unit.Unit
+            A unit.
+
         Returns
         -------
-        openmm.unit.Unit
-            The unit.
+        str
+            The quantitity as a string.
     """
-    return quantity.unit
+    return unit.__str__()
 
-def change_value(quantity: openmm_unit.Quantity,
-                 value: Union[int, float, ArrayLike]) -> openmm_unit.Quantity:
 
-    return make_quantity(value, get_unit(quantity))
+## To Pint
 
-def to_pint(quantity: openmm_unit.Quantity):
+def quantity_to_pint(quantity: openmm_unit.Quantity):
     """ Transform a quantity from openmm.unit to a pint quantity.
         
         Parameters
@@ -225,11 +257,33 @@ def to_pint(quantity: openmm_unit.Quantity):
     from .api_pint import make_quantity as make_pint_quantity
 
     value = get_value(quantity)
-    unit_name = to_string(get_unit(quantity))
+    unit_name = unit_to_string(get_unit(quantity))
 
     return make_pint_quantity(value, unit_name)
 
-def to_unyt(quantity: openmm_unit.Quantity):
+def unit_to_pint(unit: openmm_unit.Unit):
+    """ Transform a unit from openmm.unit to a pint unit.
+        
+        Parameters
+        -----------
+        unit : openmm.unit.Unit
+            A unit.
+        
+        Returns
+        -------
+        pint.Unit
+            The unit.
+    """
+    from .api_pint import get_unit as get_pint_unit
+
+    quantity = quantity_to_pint(1.0*unit)
+
+    return get_pint_unit(quantity)
+
+
+## To Unyt
+
+def quantity_to_unyt(quantity: openmm_unit.Quantity):
     """ Transform a quantity from openmm.unit to a unyt quantity.
         
         Parameters
@@ -249,3 +303,22 @@ def to_unyt(quantity: openmm_unit.Quantity):
 
     return make_unyt_quantity(value, unit_name)
 
+def unit_to_unyt(unit: openmm_unit.Unit):
+    """ Transform a unit from openmm.unit to a unyt unit.
+        
+        Parameters
+        -----------
+        unit : openmm.unit.Unit
+            A unit.
+        
+        Returns
+        -------
+        unyt_unit
+            The unit.
+    """
+    from .api_unyt import get_unit as get_unyt_unit
+
+    quantity = quantity_to_unyt(1.0*unit)
+
+    return get_unyt_unit(quantity)
+