diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index e87437a..f75d372 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -3,9 +3,7 @@
-
-
@@ -373,7 +371,14 @@
1594875465079
-
+
+ 1594904686321
+
+
+
+ 1594904686321
+
+
@@ -433,11 +438,11 @@
-
+
-
+
diff --git a/docs/Examples/iterative_fitter.py b/docs/Examples/iterative_fitter.py
index 70196d6..3308d96 100644
--- a/docs/Examples/iterative_fitter.py
+++ b/docs/Examples/iterative_fitter.py
@@ -192,6 +192,7 @@ while rel_diff > 1e-4:
pitzer_guess_dict['species'].append(species)
lin_guess_dict['species'].append(species)
for pitzer_param in pitzer_param_list:
+ pitzer_str = '{0}_{1}'.format(species, pitzer_param)
value_list = output_dict['{0}_{1}'.format(species, pitzer_param)]
value = value_list[-1]
pitzer_guess_dict[pitzer_param].append(value)
@@ -202,8 +203,10 @@ while rel_diff > 1e-4:
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
np.abs(value_list[-3]))
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
- ignore_list.append('{0}_{1}'.format(species, pitzer_param))
+ if pitzer_str not in ignore_list:
+ ignore_list.append(pitzer_str)
for lin_param in lin_param_list:
+ lin_str = '{0}_{1}'.format(species, lin_param)
value_list = output_dict['{0}_{1}'.format(species, lin_param)]
value = value_list[-1]
lin_guess_dict[lin_param].append(value)
@@ -214,7 +217,8 @@ while rel_diff > 1e-4:
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
np.abs(value_list[-3]))
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
- ignore_list.append('{0}_{1}'.format(species, lin_param))
+ if lin_str not in ignore_list:
+ ignore_list.append(lin_str)
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
lin_guess_df = pd.DataFrame(lin_guess_dict)
diff --git a/docs/Examples/outputs/temp.xml b/docs/Examples/outputs/temp.xml
index a71d992..265abf2 100644
--- a/docs/Examples/outputs/temp.xml
+++ b/docs/Examples/outputs/temp.xml
@@ -33,7 +33,7 @@
298.14999999999998
- -1376877.154483614
+ -1376877.154483614
558.9824
0.0
@@ -50,7 +50,7 @@
298.14999999999998
- -4933435.73807457
+ -4926549.797810851
1117.965
0.0
@@ -67,7 +67,7 @@
298.14999999999998
- -4936620.461887979
+ -4935519.640701385
1117.965
0.0
@@ -85,7 +85,7 @@
298.14999999999998
- -4932173.388635787
+ -4928317.781440989
1117.965
0.0
@@ -103,7 +103,7 @@
298.14999999999998
- -4991281.90783811
+ -4927428.65973482
1117.965
0.0
@@ -120,7 +120,7 @@
298.14999999999998
- -4935739.024047113
+ -4935155.356789877
1117.965
0.0
@@ -138,7 +138,7 @@
298.14999999999998
- -4944084.986155681
+ -4944228.17930387
1117.965
0.0
@@ -157,7 +157,7 @@
298.14999999999998
- -4924682.918862937
+ -4925606.187988869
1117.965
0.0
@@ -341,7 +341,7 @@
- 0.6989806463779159, 0.0, 0.0, 0.0, 0.0
+ 0.6989806463779159, 0.0, 0.0, 0.0, 0.0
6.8744371885601625, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
-0.019920000110321332, 0.0, 0.0, 0.0, 0.0