Commit 9ad47ea0 authored by Joseph Rudzinski's avatar Joseph Rudzinski
Browse files

new metainfo for rdf/msd

parent 3329918a
Pipeline #128628 failed with stages
in 30 minutes and 5 seconds
Subproject commit 19b39e214ee17112cbc0537e38184e8056b20b32 Subproject commit 7636f7f192c347870c5587a72c819cf56dca1325
...@@ -1347,28 +1347,28 @@ class EnsemblePropertyValues(MSection): ...@@ -1347,28 +1347,28 @@ class EnsemblePropertyValues(MSection):
type=str, type=str,
shape=[], shape=[],
description=''' description='''
Describes the atoms or molecule types involved in determining this property. Describes the atoms or molecule types involved in determining the property.
''') ''')
bins = Quantity( bins = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
description=''' description='''
Distances along which the rdf was calculated. Values of the variable/s along which the property was calculated.
''') ''')
value = Quantity( value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
description=''' description='''
Values of the rdf. Values of the property.
''') ''')
error_value = Quantity( error_value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
description=''' description='''
Error bars associated with the determination of the ensemble property. Error bars associated with the determination of the property.
''') ''')
...@@ -1421,7 +1421,7 @@ class RdfValues(EnsemblePropertyValues): ...@@ -1421,7 +1421,7 @@ class RdfValues(EnsemblePropertyValues):
bins = Quantity( bins = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
units='angstrom', unit='angstrom',
description=''' description='''
Distances along which the rdf was calculated. Distances along which the rdf was calculated.
''') ''')
...@@ -1456,14 +1456,14 @@ class CorrelationFunctionValues(MSection): ...@@ -1456,14 +1456,14 @@ class CorrelationFunctionValues(MSection):
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
description=''' description='''
Bins along which the observable is calculated (i.e., values of the variables). Time windows used for the calculation of the correlation function.
''') ''')
value = Quantity( value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
description=''' description='''
Values of the observables. Values of the correlation function.
''') ''')
...@@ -1479,7 +1479,7 @@ class CorrelationFunction(MSection): ...@@ -1479,7 +1479,7 @@ class CorrelationFunction(MSection):
type=str, type=str,
shape=[], shape=[],
description=''' description='''
Label of the observable. Label of the correlation function.
''') ''')
...@@ -1493,7 +1493,7 @@ class DiffusionConstantValues(EnsemblePropertyValues): ...@@ -1493,7 +1493,7 @@ class DiffusionConstantValues(EnsemblePropertyValues):
value = Quantity( value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
units='nanometer^2/picosecond', unit='nanometer^2/picosecond',
description=''' description='''
Values of the diffusion constants. Values of the diffusion constants.
''') ''')
...@@ -1508,13 +1508,13 @@ class DiffusionConstantValues(EnsemblePropertyValues): ...@@ -1508,13 +1508,13 @@ class DiffusionConstantValues(EnsemblePropertyValues):
error_value = Quantity( error_value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
units='nanometer^2/picosecond', unit='nanometer^2/picosecond',
description=''' description='''
Error bars associated with the determination of the diffusion constant. Error associated with the determination of the diffusion constant.
''') ''')
class MsdValues(MSection): class MsdValues(CorrelationFunctionValues):
''' '''
Section containing information regarding the values of a mean squared displacements (msds). Section containing information regarding the values of a mean squared displacements (msds).
''' '''
...@@ -1524,7 +1524,7 @@ class MsdValues(MSection): ...@@ -1524,7 +1524,7 @@ class MsdValues(MSection):
times = Quantity( times = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
units='picosecond', unit='picosecond',
description=''' description='''
Time windows used for the calculation of the msds. Time windows used for the calculation of the msds.
''') ''')
...@@ -1532,6 +1532,7 @@ class MsdValues(MSection): ...@@ -1532,6 +1532,7 @@ class MsdValues(MSection):
value = Quantity( value = Quantity(
type=np.dtype(np.float64), type=np.dtype(np.float64),
shape=[], shape=[],
unit='nanometer^2',
description=''' description='''
Msd values. Msd values.
''') ''')
......
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