Add different temperature conversion methods

PyCO2SYS/__init__.py

@@ -31,25 +31,9 @@
     solubility,
     solve,
     uncertainty,
+    upsilon,
 )
 
-__all__ = [
-    "api",
-    "bio",
-    "buffers",
-    "constants",
-    "convert",
-    "engine",
-    "equilibria",
-    "gas",
-    "meta",
-    "minimal",
-    "original",
-    "salts",
-    "solubility",
-    "solve",
-    "uncertainty",
-]
 __author__ = meta.authors
 __version__ = meta.version
 

PyCO2SYS/engine/nd.py

@@ -4,7 +4,7 @@
 
 import itertools
 from autograd import numpy as np
-from .. import convert, equilibria, salts, solve, uncertainty
+from .. import convert, equilibria, salts, solve, uncertainty, upsilon
 
 # Define function input keys that should be converted to floats
 input_floats = {
@@ -69,6 +69,8 @@
     # Added in v1.8.0:
     "pressure_atmosphere_out",
     "pressure_atmosphere",
+    # Added in v1.8.3:
+    "bh_upsilon",
 }
 
 
@@ -300,6 +302,9 @@ def _get_results_dict(
             "pressure_atmosphere_out": args["pressure_atmosphere_out"],
             # Added in v1.8.3 (but should have been in v1.8.2):
             "opt_pressured_kCO2": args["opt_pressured_kCO2"],
+            # Also added in v1.8.3:
+            "opt_adjust_temperature": args["opt_adjust_temperature"],
+            "bh_upsilon": args["bh_upsilon"],
         }
     )
     results.update(_get_in_out(core_in, others_in, k_constants_in, suffix=""))
@@ -499,6 +504,7 @@ def _get_results_dict(
     "dlnfCO2_dT",
     "dlnpCO2_dT_out",
     "dlnpCO2_dT",
+    "bh_upsilon",
 ]
 
 
@@ -580,6 +586,9 @@ def CO2SYS(
     pressure_atmosphere_out=1.0,  # atm
     # Added in v1.8.2:
     opt_pressured_kCO2=0,
+    # Added in v1.8.3:
+    opt_adjust_temperature=1,
+    bh_upsilon=28995.0,  # J / mol
 ):
     """Run CO2SYS with n-dimensional args allowed."""
     args = locals()
@@ -724,7 +733,8 @@ def CO2SYS(
                     "pHN": pH_nbs,
                 }
             )
-        # One of pCO2, fCO2, CO2(aq) or xCO2 only
+        # One of pCO2, fCO2, CO2(aq) or xCO2 only --- at this point, just inter-convert
+        # them all into each other
         if np.any(np.isin(args["par1_type"], [4, 5, 8, 9])):
             fCO2 = (
                 np.where(
@@ -847,18 +857,102 @@ def CO2SYS(
             )
             others_out["dlnfCO2_dT"] = solve.get_dlnfCO2_dT(*dln_args)
             others_out["dlnpCO2_dT"] = solve.get_dlnpCO2_dT(*dln_args)
-
         elif par1 is not None and par2 is None:
             core_out = {}
             others_out = {}
             # One of pCO2, fCO2, CO2(aq) or xCO2 only
             if np.any(np.isin(args["par1_type"], [4, 5, 8, 9])):
-                # Takahashi et al. (2009) DSR2 Eq. 2
-                core_out["PC"] = core_in["PC"] * np.exp(
-                    0.0433 * (temperature_out - temperature)
-                    - 4.35e-5 * (temperature_out**2 - temperature**2)
-                )
-                core_out["FC"] = convert.pCO2_to_fCO2(core_out["PC"], k_constants_out)
+                core_out["FC"] = core_in["FC"] * 1
+                core_out["PC"] = core_in["PC"] * 1
+                # H24 adjustments are applied to fCO2
+                L = args["opt_adjust_temperature"] == 1
+                if np.any(L):
+                    core_out["FC"] = np.where(
+                        L,
+                        core_in["FC"]
+                        * upsilon.expUps_parameterised_H24(
+                            args["temperature"],
+                            args["temperature_out"],
+                            args["salinity"],
+                            core_in["FC"],
+                            k_constants_in["RGas"],
+                        ),
+                        core_out["FC"],
+                    )
+                L = args["opt_adjust_temperature"] == 2
+                if np.any(L):
+                    core_out["FC"] = np.where(
+                        L,
+                        core_in["FC"]
+                        * upsilon.expUps_TOG93_H24(
+                            args["temperature"],
+                            args["temperature_out"],
+                            k_constants_in["RGas"],
+                        ),
+                        core_out["FC"],
+                    )
+                L = args["opt_adjust_temperature"] == 3
+                if np.any(L):
+                    core_out["FC"] = np.where(
+                        L,
+                        core_in["FC"]
+                        * upsilon.expUps_enthalpy_H24(
+                            args["temperature"],
+                            args["temperature_out"],
+                            k_constants_in["RGas"],
+                        ),
+                        core_out["FC"],
+                    )
+                L = args["opt_adjust_temperature"] == 4
+                if np.any(L):
+                    core_out["FC"] = np.where(
+                        L,
+                        core_in["FC"]
+                        * upsilon.expUps_Hoff_H24(
+                            args["temperature"],
+                            args["temperature_out"],
+                            k_constants_in["RGas"],
+                            args["bh_upsilon"],
+                        ),
+                        core_out["FC"],
+                    )
+                L = np.isin(args["opt_adjust_temperature"], [1, 2, 3, 4])
+                if np.any(L):
+                    core_out["PC"] = np.where(
+                        L,
+                        convert.fCO2_to_pCO2(core_out["FC"], k_constants_out),
+                        core_out["PC"],
+                    )
+                # TOG93 adustments are applied to pCO2
+                L = args["opt_adjust_temperature"] == 5
+                if np.any(L):
+                    core_out["PC"] = np.where(
+                        L,
+                        core_in["PC"]
+                        * upsilon.expUps_linear_TOG93(
+                            args["temperature"],
+                            args["temperature_out"],
+                        ),
+                        core_out["PC"],
+                    )
+                L = args["opt_adjust_temperature"] == 6
+                if np.any(L):
+                    core_out["PC"] = np.where(
+                        L,
+                        core_in["PC"]
+                        * upsilon.expUps_quadratic_TOG93(
+                            args["temperature"],
+                            args["temperature_out"],
+                        ),
+                        core_out["PC"],
+                    )
+                L = np.isin(args["opt_adjust_temperature"], [5, 6])
+                if np.any(L):
+                    core_out["FC"] = np.where(
+                        L,
+                        convert.pCO2_to_fCO2(core_out["PC"], k_constants_out),
+                        core_out["FC"],
+                    )
                 core_out["CO2"] = convert.fCO2_to_CO2aq(core_out["FC"], k_constants_out)
                 core_out["XC"] = convert.fCO2_to_xCO2(core_out["FC"], k_constants_out)
         else: