From fc3584f316b5c8a579a8f8c23fbc411e07680866 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 30 Aug 2014 18:04:55 +0200
Subject: [PATCH] Fixed a bug in reading in of temperature in histogram
---
src/analysis/Analysis.cpp | 6 +++---
src/analysis/Histogram.cpp | 2 +-
2 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/analysis/Analysis.cpp b/src/analysis/Analysis.cpp
index 6de684c62..7b40eda60 100644
--- a/src/analysis/Analysis.cpp
+++ b/src/analysis/Analysis.cpp
@@ -158,10 +158,10 @@ argument_names(getNumberOfArguments())
rtemp*=plumed.getAtoms().getKBoltzmann();
}
simtemp=0.; parse("TEMP",simtemp);
- if( rtemp>0 || !biases.empty() ){
- if(simtemp>0) simtemp*=plumed.getAtoms().getKBoltzmann();
- else simtemp*=plumed.getAtoms().getKbT();
+ if(simtemp>0) simtemp*=plumed.getAtoms().getKBoltzmann();
+ else simtemp=plumed.getAtoms().getKbT();
+ if( rtemp>0 || !biases.empty() ){
if(simtemp==0) error("The MD engine does not pass the temperature to plumed so you have to specify it using TEMP");
}
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index fe211f6f2..b41c01d87 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -185,7 +185,7 @@ fenergy(false)
error("Wrong number of values for BANDWIDTH: they should be equal to the number of arguments");
parseFlag("FREE-ENERGY",fenergy);
- if(getTemp()<=0&&fenergy) error("Set the temperature (TEMP) if you want a free energy.");
+ if(getTemp()<=0 && fenergy) error("Set the temperature (TEMP) if you want a free energy.");
checkRead();
log.printf(" Using %s kernel functions\n",kerneltype.c_str() );
--
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