SpeciesProperties: C, N, O, Cu (#1638)

* SpeciesProperties: C, N, O, Cu

Add more ionic species as pre-defined particle species.

* Cu: Add to Ionization Energies

1 files changed, 10 insertions, 7 deletions

diff --git a/Source/Utils/write_atomic_data_cpp.py b/Source/Utils/write_atomic_data_cpp.py
index 12cafad0c..9070b71ac 100644
--- a/Source/Utils/write_atomic_data_cpp.py
+++ b/Source/Utils/write_atomic_data_cpp.py
@@ -1,3 +1,5 @@
+#!/usr/bin/env python3
+#
 # Copyright 2019-2020 Axel Huebl, Luca Fedeli, Maxence Thevenet
 #
 #
@@ -32,6 +34,7 @@ cpp_string += '// Edit dev/Source/Utils/write_atomic_data_cpp.py instead!\n'
 cpp_string += '#ifndef WARPX_IONIZATION_TABLE_H_\n'
 cpp_string += '#define WARPX_IONIZATION_TABLE_H_\n\n'
 cpp_string += '#include <AMReX_AmrCore.H>\n'
+cpp_string += '#include <AMReX_REAL.H>\n'
 cpp_string += '#include <map>\n\n'
 
 # Map each element to ID in table
@@ -42,8 +45,8 @@ cpp_string = cpp_string[:-1]
 cpp_string += ' };\n\n'
 
 # Atomic number of each species
-cpp_string += 'const int nelements = ' + str(len(ion_names)) + ';\n\n'
-cpp_string += 'const int ion_atomic_numbers[nelements] = {\n    '
+cpp_string += 'constexpr int nelements = ' + str(len(ion_names)) + ';\n\n'
+cpp_string += 'constexpr int ion_atomic_numbers[nelements] = {\n    '
 for count, atom_num in enumerate(ion_atom_numbers):
     if count%10==0 and count>0: cpp_string = cpp_string[:-2] + ',\n    '
     cpp_string += str(atom_num) + ', '
@@ -51,7 +54,7 @@ cpp_string = cpp_string[:-2]
 cpp_string += '};\n\n'
 
 # Offset of each element in table of ionization energies
-cpp_string += 'const int ion_energy_offsets[nelements] = {\n    '
+cpp_string += 'constexpr int ion_energy_offsets[nelements] = {\n    '
 for count, offset in enumerate(ion_offsets):
     if count%10==0 and count>0: cpp_string = cpp_string[:-2] + ',\n    '
     cpp_string += str(offset) + ', '
@@ -59,8 +62,8 @@ cpp_string = cpp_string[:-2]
 cpp_string += '};\n\n'
 
 # Table of ionization energies
-cpp_string += 'const int energies_tab_length = ' + str(len(list_of_tuples)) + ';\n\n'
-cpp_string += 'const amrex::Real table_ionization_energies[energies_tab_length]{'
+cpp_string += 'constexpr int energies_tab_length = ' + str(len(list_of_tuples)) + ';\n\n'
+cpp_string += 'constexpr amrex::Real table_ionization_energies[energies_tab_length]{'
 for element in ion_names:
     cpp_string += '\n    // ' + element + '\n    '
     regex_command = \
@@ -68,8 +71,8 @@ for element in ion_names:
         %element
     list_of_tuples = re.findall( regex_command, text_data )
     for count, energy in enumerate([x[2] for x in list_of_tuples]):
-        if count%7==0 and count>0: cpp_string = cpp_string[:-2] + ',\n    '
-        cpp_string += energy + ', '
+        if count%3==0 and count>0: cpp_string = cpp_string[:-2] + ',\n    '
+        cpp_string += "amrex::Real(" + energy + '), '
     cpp_string = cpp_string[:-1]
 cpp_string = cpp_string[:-1]
 cpp_string += '\n};\n\n'