updated gmpind

GMPFeaturizer/GMP_individual/__init__.py

@@ -10,7 +10,7 @@
 from scipy import sparse
 
 from ..base_feature import BaseFeature
-from ..constants import ATOM_SYMBOL_TO_INDEX_DICT, ATOM_LIST, PI, get_GMP_group_info
+from ..constants import ATOM_SYMBOL_TO_INDEX_DICT, ATOM_LIST, PI, get_GMP_group_info, get_GMP_group_info2
 from ..util import (
     _gen_2Darray_for_ffi,
     list_symbols_to_indices,
@@ -737,7 +737,7 @@ def _get_feature_setup(self):
         group_info_list = []
         if self.custom_cutoff == 4:
             for order, sigma in self.desc_list:
-                group_info_list += get_GMP_group_info(order)
+                group_info_list.append(get_GMP_group_info2(order))
                 if order == -1:
                     feature_setup.append(
                         [
@@ -802,8 +802,8 @@ def _prepare_feature_parameters(self):
         )
         self.params_set["num"] = len(self.params_set["total"])
 
-        self.params_set["total_num"] = int(np.sum(self.group_info_list))
-
+        # self.params_set["total_num"] = int(np.sum(self.group_info_list))
+        self.params_set["total_num"] = int(np.sum([entry[1] for entry in self.group_info_list]))
         # if "prime_threshold" in self.GMPs:
         #     self.params_set["prime_threshold"] = float(self.GMPs["prime_threshold"])
 

GMPFeaturizer/constants.py

@@ -396,3 +396,26 @@ def get_GMP_group_info(mcsh_order):
     if mcsh_order == 9:
         return [3,6,6,3,6,6,6,6,3,3,6,1]
 
+def get_GMP_group_info2(mcsh_order):
+    if mcsh_order == -1:
+        return (-1, 1)
+    if mcsh_order == 0:
+        return (0, 1)
+    if mcsh_order == 1:
+        return (1, 3)
+    if mcsh_order == 2:
+        return (2, 6)
+    if mcsh_order == 3:
+        return (3, 10)
+    if mcsh_order == 4:
+        return (4, 15)
+    if mcsh_order == 5:
+        return (5, 21)
+    if mcsh_order == 6:
+        return (6, 28)
+    if mcsh_order == 7:
+        return (7, 36)
+    if mcsh_order == 8:
+        return (8, 45)
+    if mcsh_order == 9:
+        return (9, 55)