inp: added cutoff to from_formula

Author: BitterB0NG0

docs/source/examples/create.md

@@ -26,7 +26,8 @@ Code:
 
 Output:
 
-	m1 001001 0.1118855432927602 001002 0.000012868317335160966 008016 0.8859435015301171 008017 0.00033747860358816377 008018 0.0018206082561993046
+	m1 001001 0.1118855432927602 008016 0.8859435015301171
+	m1 001001 0.1118855432927602 008016 0.8859435015301171
 
 ## Creating Surface Cards
 
@@ -64,15 +65,11 @@ Output:
 	11  rpp -1 1 -1 1 -1 1
 	99  so 67
 
-	m21 007014 -0.797088 007015 -0.002912 008016 -0.199514 008017 -7.6e-05 008018 &
-	      -0.00041000000000000005
-	m22 008016 -0.19984179019595494 008017 -7.612486369323746e-05 008018 &
-	      -0.00041067360676614944 022046 -0.02472289143502082 022047 &
-	      -0.02229555300321877 022048 -0.22091776443511935 022049 &
-	      -0.016212223353146985 022050 -0.015522979107079737 008016 &
-	      -0.03575396279808631 008017 -1.361960149490542e-05 008018 &
-	      -7.347416595935819e-05 082204 -0.006498225208082432 082206 &
-	      -0.11186230536770471 082207 -0.10257912649901553 082208 &
-	      -0.24321928635965673
+	m21 007014 -0.797088 008016 -0.199514
+	m22 008016 -0.19984179019595494 022046 -0.02472289143502082 022047 &
+      	-0.02229555300321877 022048 -0.22091776443511935 022049 &
+      	-0.016212223353146985 022050 -0.015522979107079737 008016 &
+      	-0.03575396279808631 082206 -0.11186230536770471 082207 &
+      	-0.10257912649901553 082208 -0.24321928635965673
 	m23 082204 -0.014 082206 -0.241 082207 -0.221 082208 -0.524
 

examples/create_material.py

@@ -6,7 +6,7 @@
 
 # Creating material using ``__init__``.
 material = pymcnp.inp.data.M_0(
-    suffix=1, substances=['001001 0.1118855432927602', '001002 1.2868317335160966e-05', '008016 0.8859435015301171', '008017 0.00033747860358816377', '008018 0.0018206082561993046']
+    suffix=1, substances=['001001 0.1118855432927602', '008016 0.8859435015301171']
 )
 
 print(material)

src/pymcnp/inp/data/M_0.py

@@ -1,4 +1,5 @@
 import re
+import math
 
 import molmass
 
@@ -155,14 +156,15 @@ def options(self, options: list[str] | list[m_0.MOption_0]) -> None:
         self._options: types.Tuple(m_0.MOption_0) = options
 
     @staticmethod
-    def from_formula(number: int, formulas: dict[str, float], is_weight: bool = True):
+    def from_formula(number: int, formulas: dict[str, float], is_weight: bool = True, cutoff: float = 0.01):
         """
         Generates ``M_0`` from INP.
 
         Parameters:
             number: Arbitrary material number.
             formulas: Dictionary of formulas and atomic/weight fractions.
             is_weight: Weight (atomic) fraction true (false) flag.
+            cutoff: Nuclide fraction cutoff.
 
         Returns:
             ``M_0`` object.
@@ -184,16 +186,14 @@ def from_formula(number: int, formulas: dict[str, float], is_weight: bool = True
                     )
                     for a, isotropic_fraction in _elements.ELEMENTS[element]['fraction'].items()
                 ]
-                subcomments = [f'{element}-{zaid.a:03}' for zaid, _ in zaids]
                 entries = [
                     types.Substance(
                         zaid,
                         types.Real((-1 if is_weight else 1) * mixture_fraction * compound_fraction * isotropic_fraction),
                     )
-                    for zaid, isotropic_fraction in zaids
+                    for zaid, isotropic_fraction in zaids if mixture_fraction * compound_fraction * isotropic_fraction > cutoff
                 ]
 
-                comments += subcomments
                 substances += entries
 
         material = M_0(types.Integer(number), types.Tuple(types.Substance)(substances))