From 4a00027bf15d904a6835d65a27fc9ea9df54c807 Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Mon, 24 Oct 2016 21:17:25 +0200
Subject: [PATCH] PBMETAD: hills file names can be added automatically as
HILLS.cvname this helps when using many Cvs [makedoc]
---
src/bias/PBMetaD.cpp | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 354b92318..b86fd97e9 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -235,7 +235,7 @@ void PBMetaD::registerKeywords(Keywords& keys){
keys.use("ARG");
keys.add("compulsory","SIGMA","the widths of the Gaussian hills");
keys.add("compulsory","PACE","the frequency for hill addition, one for all biases");
- keys.add("compulsory","FILE","files in which the lists of added hills are stored");
+ keys.add("optional","FILE","files in which the lists of added hills are stored");
keys.add("optional","HEIGHT","the height of the Gaussian hills, one for all biases. Compulsory unless TAU, TEMP and BIASFACTOR are given");
keys.add("optional","FMT","specify format for HILLS files (useful for decrease the number of digits in regtests)");
keys.add("optional","BIASFACTOR","use well tempered metadynamics with this biasfactor, one for all biases. Please note you must also specify temp");
@@ -292,7 +292,12 @@ multiple_w(false), isFirstStep(true)
vector<string> hillsfname;
parseVector("FILE",hillsfname);
- if( hillsfname.size()!=getNumberOfArguments() ) error("number of FILE arguments does not match number of HILLS files");
+ if(hillsfname.size()==0) {
+ for(unsigned i=0;i<getNumberOfArguments();i++) hillsfname.push_back("HILLS."+getPntrToArgument(i)->getName());
+ }
+ if( hillsfname.size()!=getNumberOfArguments() ) {
+ error("number of FILE arguments does not match number of HILLS files");
+ }
parse("BIASFACTOR",biasf_);
if( biasf_<1.0 ) error("well tempered bias factor is nonsensical");
--
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