Added New xarray wrapper and Test Files

autoreact/ktp_xarray/xarray_demo_DataArray.py

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+import xarray
+import numpy
+
+temps = [1000, 1500, 2000, 2500]
+press = [1, 10, numpy.inf]
+
+# Define the array of rates (note: it makes sense to structure it as a list 
+# of rates at a given P based on how the MESS parser is written, though it
+# doesn't really matter) 
+ktp_vals = [[1e1, 1e2, 1e3, 1e4], [1e5, 1e6, 1e7, 1e8], [1e9, 1e10, 1e11, 1e12]]
+
+# Create the DataArray
+ktp = xarray.DataArray(ktp_vals, [("pres", press), ("temp", temps)])
+print(ktp)
+
+# Get a slice at a selected pressure or temperature value
+print('\nPressure slice by value')
+print(ktp.sel(pres=numpy.inf))  # the fact that you can use np.inf is very convenient!
+print('\nTemperature slice by value')
+print(ktp.sel(temp=1500))
+
+# Get a specific value at a selected temperature value and pressure value
+print('\nTemperature slice by value')
+print(ktp.sel(temp=1500, pres=1))
+
+# Get a slice at a selected pressure or temperature index
+print('\nPressure slice by index')
+print(ktp.isel(pres=0))
+print('\nTemperature slice by index')
+print(ktp.isel(temp=0))
+
+# Can also add some metadata (probably unnecessary for ktp objects, but cool)
+ktp.attrs["units"] = "s^-1"  # any number of arbitrary attributes can be added
+ktp.name = "N2O=N2+O"
+
+# Can do various arithmetic operations
+print('\nVarious operations')
+print(ktp + ktp)
+print(3 * ktp)
+
+# To get the actual values, use the values OR data attribute
+print('\nGet the values, which should be a numpy array')
+print(ktp.values)
+print('type of ktp.values: ', type(ktp.values))
+print('\nTemperature slice by value, as an array')
+print(ktp.sel(temp=1500, pres=1).data)
+print(type(ktp.sel(temp=1500, pres=1).data))
+
+# Can get all dimensions associated with an array usings the dims attribute
+print('\nNames of all dimensions, as a tuple')
+print(ktp.dims)
+
+# Can get the coordinates associated with a dimension by using that coordinate name
+print('\nPressure values: ', ktp.pres.data)
+print('\nTemperature values: ', ktp.temp.data)
+
+# Can do lookup on values with the nearest value
+# This is giving an error even though I thought I copied it from the website?
+#print('\nTemperature slice by nearest lookup')
+#print(ktp.sel(temp=1600), method='nearest')

autoreact/ktp_xarray/xarray_demo_DataSet.py

@@ -0,0 +1,26 @@
+import xarray
+import numpy
+
+temps = [1000, 1500, 2000, 2500]
+enthalpy = [60, 70, 80, 90]
+gibbs = [10, 15, 20, 25]
+c_p = [1, 1.1, 1.2, 1.3]
+entropy = [3, 4, 5, 6]
+
+therm = xarray.Dataset(
+    {
+        "enthalpy": (["temp"], enthalpy),
+        "gibbs": (["temp"], gibbs),
+        "c_p": (["temp"], c_p),
+        "entropy": (["temp"], entropy),
+    },
+    coords={
+        "temp": temps,
+    },
+)
+
+print(therm)
+print(therm.temp)
+print(therm.temp.values)
+
+

autoreact/ktp_xarray/xarray_wrappers.py

@@ -0,0 +1,92 @@
+"""
+Wrappers for the new xarray system. Constructors, Getters, then Setters.
+"""
+
+import xarray
+
+# Constructors
+def from_data(temps, press, rates):
+    """
+    Construct a KTP DataArray from data
+    """
+
+    ktp = xarray.DataArray(rates, [("pres", press), ("temp", temps)])
+
+    return ktp
+
+
+
+# Getters
+def get_pressures(ktp):
+    """
+    Gets the pressure values
+    """
+
+    return ktp.pres.data
+
+
+def get_temperatures(ktp):
+    """
+    Gets the temperature values
+    """
+
+    return ktp.temp.data
+
+
+def get_values(ktp):
+    """
+    Gets the KTP values
+    """
+
+    return ktp.values
+
+
+def get_pslice(ktp, ip):
+    """
+    Get a slice at a selected pressure value
+    """
+
+    return ktp.sel(pres=ip)
+
+
+def get_tslice(ktp, it):
+    """
+    Get a slice at a selected temperature value
+    """
+
+    return ktp.sel(temp=it)
+
+
+def get_spec_vals(ktp, it, ip):
+    """
+    Get a specific value at a selected temperature and pressure value
+    """
+
+    return ktp.sel(temp=it, pres=ip)
+
+
+def get_ipslice(ktp, ip):
+    """
+    Get a slice at a selected pressure index
+    """
+
+    return ktp.isel(pres=ip)
+
+
+def get_itslice(ktp, it):
+    """
+    Get a slice at a selected temperature index
+    """
+
+    return ktp.isel(temp=it)
+
+
+
+# Setters
+def set_rates(ktp, rates, pres, temp):
+    """
+    Sets the KTP values
+    """
+
+    ktp.loc[dict(pres=pres, temp=temp)] = rates
+    return ktp

autoreact/ktp_xarray/xarray_wrappers_test.py

@@ -0,0 +1,67 @@
+import xarray_wrappers
+import xarray
+import numpy
+
+Temps = [1000, 1500, 2000, 2500]
+Press = [1, 10, numpy.inf]
+Rates = [[1e1, 1e2, 1e3, 1e4], [1e5, 1e6, 1e7, 1e8], [1e9, 1e10, 1e11, 1e12]]
+
+Ktp = xarray_wrappers.from_data(Temps, Press, Rates)
+print(Ktp)
+
+def test_set_rates():
+    ktp = xarray_wrappers.set_rates(Ktp, Rates)
+    print(ktp)
+
+def test_get_temperatures():
+    temp = xarray_wrappers.get_temperatures(Ktp)
+    print(temp)
+
+
+def test_get_pressures():
+    pres = xarray_wrappers.get_pressures(Ktp)
+    print(pres)
+
+
+def test_get_values():
+    vals = xarray_wrappers.get_values(Ktp)
+    print(vals)
+
+
+def test_get_pslice():
+    pslice = xarray_wrappers.get_pslice(Ktp, numpy.inf)
+    print(pslice)
+
+
+def test_get_tslice():
+    tslice = xarray_wrappers.get_tslice(Ktp, 1500)
+    print(tslice)
+
+
+def test_get_spec_vals():
+    vals = xarray_wrappers.get_spec_vals(Ktp, 1500, 1)
+    print(vals)
+
+
+def test_get_ipslice():
+    ipslice = xarray_wrappers.get_ipslice(Ktp, 0)
+    print(ipslice)
+
+
+def test_get_itslice():
+    itslice = xarray_wrappers.get_itslice(Ktp, 0)
+    print(itslice)
+
+def test_set_rates():
+    new_rates = xarray_wrappers.set_rates(Ktp, 1e11, 10, 2000)
+    print(new_rates)
+
+test_get_pressures()
+test_get_temperatures()
+test_get_values()
+test_get_pslice()
+test_get_tslice()
+test_get_spec_vals()
+test_get_ipslice()
+test_get_itslice()
+test_set_rates()