From f2b3578ea231564eb35ac8c07a6be8db32db1121 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gt@eider.asg>
Date: Wed, 13 Nov 2013 14:13:59 +0000
Subject: [PATCH] Mistakes in switching function input for multicolvar now
trigger errors.
Fixes #53
---
src/multicolvar/Angles.cpp | 4 ++++
src/multicolvar/Bridge.cpp | 4 ++++
src/multicolvar/CoordinationNumbers.cpp | 1 +
3 files changed, 9 insertions(+)
diff --git a/src/multicolvar/Angles.cpp b/src/multicolvar/Angles.cpp
index 06e8daa06..e01469986 100644
--- a/src/multicolvar/Angles.cpp
+++ b/src/multicolvar/Angles.cpp
@@ -136,7 +136,9 @@ use_sf(false)
use_sf=true;
weightHasDerivatives=true;
sf1.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
sf2.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
log.printf(" only calculating angles for atoms separated by less than %s\n", sf1.description().c_str() );
} else {
parse("SWITCHA",sfinput);
@@ -144,9 +146,11 @@ use_sf(false)
use_sf=true;
weightHasDerivatives=true;
sf1.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCHA keyword : " + errors );
sfinput.clear(); parse("SWITCHB",sfinput);
if(sfinput.length()==0) error("found SWITCHA keyword without SWITCHB");
sf2.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCHB keyword : " + errors );
log.printf(" only calculating angles when the distance between GROUPA and GROUPB atoms is less than %s\n", sf1.description().c_str() );
log.printf(" only calculating angles when the distance between GROUPA and GROUPC atoms is less than %s\n", sf2.description().c_str() );
}
diff --git a/src/multicolvar/Bridge.cpp b/src/multicolvar/Bridge.cpp
index bb8457804..8efacd409 100644
--- a/src/multicolvar/Bridge.cpp
+++ b/src/multicolvar/Bridge.cpp
@@ -100,15 +100,19 @@ PLUMED_MULTICOLVAR_INIT(ao)
std::string sfinput,errors; parse("SWITCH",sfinput);
if( sfinput.length()>0 ){
sf1.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
sf2.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
} else {
parse("SWITCHA",sfinput);
if(sfinput.length()>0){
weightHasDerivatives=true;
sf1.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCHA keyword : " + errors );
sfinput.clear(); parse("SWITCHB",sfinput);
if(sfinput.length()==0) error("found SWITCHA keyword without SWITCHB");
sf2.set(sfinput,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCHB keyword : " + errors );
} else {
error("missing definition of switching functions");
}
diff --git a/src/multicolvar/CoordinationNumbers.cpp b/src/multicolvar/CoordinationNumbers.cpp
index 7038374b6..d8d1a6401 100644
--- a/src/multicolvar/CoordinationNumbers.cpp
+++ b/src/multicolvar/CoordinationNumbers.cpp
@@ -100,6 +100,7 @@ PLUMED_MULTICOLVAR_INIT(ao)
std::string sw, errors; parse("SWITCH",sw);
if(sw.length()>0){
switchingFunction.set(sw,errors);
+ if( errors.length()!=0 ) error("problem reading SWITCH keyword : " + errors );
} else {
double r_0=-1.0, d_0; int nn, mm;
parse("NN",nn); parse("MM",mm);
--
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