From c6ea7c3e4b57bfae621e4324b8f342ce1fd45b87 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 21 Jan 2019 19:51:30 +0100
Subject: [PATCH] PCARMSD: added SQUARE_ROOT as synonimous of SQUARE-ROOT
---
src/colvar/PCARMSD.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp
index 4cb0921e2..561464a41 100644
--- a/src/colvar/PCARMSD.cpp
+++ b/src/colvar/PCARMSD.cpp
@@ -76,6 +76,7 @@ void PCARMSD::registerKeywords(Keywords& keys) {
keys.addOutputComponent("eig","default","the projections on each eigenvalue are stored on values labeled eig-1, eig-2, ...");
keys.addOutputComponent("residual","default","the distance of the present configuration from the configuration supplied as AVERAGE in terms of MSD after optimal alignment ");
keys.addFlag("SQUARED-ROOT",false," This should be setted if you want RMSD instead of MSD ");
+ keys.addFlag("SQUARED_ROOT",false," Same as SQUARED-ROOT");
}
PCARMSD::PCARMSD(const ActionOptions&ao):
@@ -88,6 +89,7 @@ PCARMSD::PCARMSD(const ActionOptions&ao):
string f_eigenvectors;
parse("EIGENVECTORS",f_eigenvectors);
bool sq; parseFlag("SQUARED-ROOT",sq);
+ if(!sq) parseFlag("SQUARED_ROOT",sq);
if (sq) { squared=false; }
checkRead();
--
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