From 09bc529eb17b553f65309eac8d5cc769a5a06fd7 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 20 Jul 2018 12:44:49 +0200
Subject: [PATCH] small fix in DUMPMASSCHARGE
All atoms were erroneously requested also after the first step.
---
src/generic/DumpMassCharge.cpp | 12 +++++++++++-
1 file changed, 11 insertions(+), 1 deletion(-)
diff --git a/src/generic/DumpMassCharge.cpp b/src/generic/DumpMassCharge.cpp
index 8b6c3bf1a..d4adfc24f 100644
--- a/src/generic/DumpMassCharge.cpp
+++ b/src/generic/DumpMassCharge.cpp
@@ -96,10 +96,12 @@ class DumpMassCharge:
{
string file;
bool first;
+ bool second;
public:
explicit DumpMassCharge(const ActionOptions&);
~DumpMassCharge();
static void registerKeywords( Keywords& keys );
+ void prepare();
void calculate() {}
void apply() {}
void update();
@@ -120,7 +122,8 @@ DumpMassCharge::DumpMassCharge(const ActionOptions&ao):
Action(ao),
ActionAtomistic(ao),
ActionPilot(ao),
- first(true)
+ first(true),
+ second(true)
{
vector<AtomNumber> atoms;
parse("FILE",file);
@@ -142,6 +145,13 @@ DumpMassCharge::DumpMassCharge(const ActionOptions&ao):
requestAtoms(atoms);
}
+void DumpMassCharge::prepare() {
+ if(!first && second) {
+ requestAtoms(vector<AtomNumber>());
+ second=false;
+ }
+}
+
void DumpMassCharge::update() {
if(!first) return;
first=false;
--
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