From 1ac0e0300ced7cc759cd917b0d357dad0c4573c0 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Sat, 14 Dec 2024 02:18:24 +0000
Subject: [PATCH] Major
---
include/tadah/mlip/descriptors_calc.hpp | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/include/tadah/mlip/descriptors_calc.hpp b/include/tadah/mlip/descriptors_calc.hpp
index 7cf86c1..380401a 100644
--- a/include/tadah/mlip/descriptors_calc.hpp
+++ b/include/tadah/mlip/descriptors_calc.hpp
@@ -27,10 +27,10 @@ DescriptorsCalc<D2,D3,DM,C2,C3,CM>::DescriptorsCalc(Config &c, T1 &t1, T2 &t2, T
if (config.get<bool>("BIAS"))
bias++;
if (config.get<bool>("INIT2B")) {
- d2.fidx=bias;
+ d2.set_fidx(bias);
}
if (config.get<bool>("INITMB")) {
- dm.fidx=bias+d2.size();
+ dm.set_fidx(bias+d2.size());
}
}
}
@@ -112,7 +112,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() {
if (!config.exist("TYPE2B"))
config.add("TYPE2B",d2.label());
dsize+=d2.size();
- d2.fidx=bias;
+ d2.set_fidx(bias);
}
else {
config.add("SIZE2B",0);
@@ -133,7 +133,7 @@ void DescriptorsCalc<D2,D3,DM,C2,C3,CM>::common_constructor() {
if (!config.exist("TYPEMB"))
config.add("TYPEMB",dm.label());
dsize+=dm.size();
- dm.fidx=bias+d2.size();
+ dm.set_fidx(bias+d2.size());
}
else {
config.add("SIZEMB",0);
--
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