try something else to reduce rounding error

QSD-Group · Feb 22, 2024 · 754fbe3 · 754fbe3
1 parent 235025f
commit 754fbe3
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Showing 2 changed files with 6 additions and 2 deletions.
diff --git a/qsdsan/_process.py b/qsdsan/_process.py
@@ -1191,11 +1191,12 @@ def stoichiometry(self):
         if isa(stoichio, list) and len(v_params) > 0:
             stoichio_vals = []
             for row in stoichio:
-                stoichio_vals.append([v.subs(v_params) if not isa(v, (float, int)) else v for v in row])
+                # stoichio_vals.append([v.subs(v_params) if not isa(v, (float, int)) else v for v in row])
+                stoichio_vals.append([v.evalf(subs=v_params) if not isa(v, (float, int)) else v for v in row])
             try: 
                 stoichio_vals = np.asarray(stoichio_vals, dtype=float)
                 #!!! round-off error
-                stoichio_vals[np.abs(stoichio_vals) < 2.22044604925e-16] = 0.0
+                # stoichio_vals[np.abs(stoichio_vals) < 2.22044604925e-16] = 0.0
             except TypeError: pass
             return pd.DataFrame(stoichio_vals, index=self.IDs, columns=self._components.IDs)
         else: return pd.DataFrame(stoichio, index=self.IDs, columns=self._components.IDs)

diff --git a/qsdsan/processes/_adm1.py b/qsdsan/processes/_adm1.py
@@ -572,6 +572,9 @@ def __new__(cls, components=None, path=None, N_xc=2.686e-3, N_I=4.286e-3, N_aa=7
         cmps.X_c.i_N = round(N_xc * N_mw, 4)
         cmps.X_I.i_N = cmps.S_I.i_N = round(N_I * N_mw, 4)
         cmps.S_aa.i_N = cmps.X_pr.i_N = round(N_aa * N_mw, 4)
+        # cmps.X_c.i_N = N_xc * N_mw
+        # cmps.X_I.i_N = cmps.S_I.i_N = N_I * N_mw
+        # cmps.S_aa.i_N = cmps.X_pr.i_N = N_aa * N_mw
 
         if not path: path = _path
         self = Processes.load_from_file(path,