From eee3f746684df8e1029e9279c94b9d47a6c10c4a Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <mkirsz@ed.ac.uk>
Date: Fri, 6 Dec 2024 17:18:59 +0000
Subject: [PATCH] Added Masses section
---
src/lammps_structure_writer.cpp | 7 +++++++
1 file changed, 7 insertions(+)
diff --git a/src/lammps_structure_writer.cpp b/src/lammps_structure_writer.cpp
index 0c37059..e634f38 100644
--- a/src/lammps_structure_writer.cpp
+++ b/src/lammps_structure_writer.cpp
@@ -57,6 +57,13 @@ void LammpsStructureWriter::write_data(const std::string& filename, const size_t
// END LAMMPS HEADER
// BEGIN LAMMPS BODY
+ file << std::endl;
+ file << "Masses" << std::endl;
+ file << std::endl;
+ for (const auto &t: type) {
+ file << t.second << " " << PeriodicTable::get_mass(t.first) << " # " << t.first << std::endl;
+ }
+
file << std::endl;
file << "Atoms # atomic" << std::endl;
file << std::endl;
--
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