From b018aacffa6e5e7f977a7097d3e9c6c203aaf80d Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Tue, 13 Sep 2016 22:31:18 +0200
Subject: [PATCH] PbMetad: fix for absolute bias value regtest reset
---
regtest/basic/rt80/COLVAR.reference | 10 +++++-----
src/bias/PBMetaD.cpp | 2 +-
2 files changed, 6 insertions(+), 6 deletions(-)
diff --git a/regtest/basic/rt80/COLVAR.reference b/regtest/basic/rt80/COLVAR.reference
index a09ba66a3..5c16b84f3 100644
--- a/regtest/basic/rt80/COLVAR.reference
+++ b/regtest/basic/rt80/COLVAR.reference
@@ -1,8 +1,8 @@
#! FIELDS time mu1 phi md.bias
#! SET min_phi -pi
#! SET max_phi pi
- 0.000000 1.163 0.497 -0.000
- 0.050000 1.131 0.444 -0.000
- 0.100000 1.098 0.398 0.006
- 0.150000 1.080 0.351 0.000
- 0.200000 1.087 0.314 0.048
+ 0.000000 1.163 0.497 0.000
+ 0.050000 1.131 0.444 0.000
+ 0.100000 1.098 0.398 0.480
+ 0.150000 1.080 0.351 0.934
+ 0.200000 1.087 0.314 1.403
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 449c5c158..705e7415f 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -677,7 +677,7 @@ void PBMetaD::calculate()
}
// set bias
- ene = -kbt_ * (std::log(ene) - std::log(ncv));
+ ene = -kbt_ * (std::log(ene) - std::log(ncv)) + bmin;
getPntrToComponent("bias")->set(ene);
}
--
GitLab