From c7b34ef2c738c5476238db47e97e8609577e7942 Mon Sep 17 00:00:00 2001 From: Gareth Tribello <gt@eider.phy.qub.ac.uk> Date: Thu, 3 Nov 2016 08:24:14 +0000 Subject: [PATCH] Fixed these two regtests These two tests needed changing because periodicity was not incorporated correctly in the KDE estimation previously. As such the outputs given were wrong previously. The previous changed incorporated the periodicity correctly. This change is thus required as a result. --- regtest/analysis/rt-uweights-integral/colvar.reference | 2 +- regtest/analysis/rt-uweights-integral/forces.reference | 6 +++--- regtest/analysis/rt-weights-integral/colvar.reference | 2 +- regtest/analysis/rt-weights-integral/forces.reference | 6 +++--- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/regtest/analysis/rt-uweights-integral/colvar.reference b/regtest/analysis/rt-uweights-integral/colvar.reference index 57c2dcbc9..9f8e86f2a 100644 --- a/regtest/analysis/rt-uweights-integral/colvar.reference +++ b/regtest/analysis/rt-uweights-integral/colvar.reference @@ -3,4 +3,4 @@ 1.000000 0.5437 0.2128 4.2565 2.000000 0.0000 2.8124 56.2470 3.000000 0.0000 2.8122 56.2440 - 4.000000 2.0008 7.8226 156.4529 + 4.000000 2.0008 7.8230 156.4606 diff --git a/regtest/analysis/rt-uweights-integral/forces.reference b/regtest/analysis/rt-uweights-integral/forces.reference index 7fad8efe2..db9ade3b3 100644 --- a/regtest/analysis/rt-uweights-integral/forces.reference +++ b/regtest/analysis/rt-uweights-integral/forces.reference @@ -811,9 +811,9 @@ X 0.0000 0.0000 0.0000 X 0.0000 0.0000 0.0000 X 0.0000 0.0000 0.0000 201 - -0.0689 0.0557 0.0132 -X 0.0711 0.0893 -0.0108 -X -0.0711 -0.0893 0.0108 + -0.0650 0.0517 0.0132 +X 0.0676 0.0839 -0.0108 +X -0.0676 -0.0839 0.0108 X 0.0266 0.0072 -0.0013 X -0.0000 -0.0000 0.0000 X -0.0266 -0.0072 0.0013 diff --git a/regtest/analysis/rt-weights-integral/colvar.reference b/regtest/analysis/rt-weights-integral/colvar.reference index bf707a0bf..ae29b0884 100644 --- a/regtest/analysis/rt-weights-integral/colvar.reference +++ b/regtest/analysis/rt-weights-integral/colvar.reference @@ -3,4 +3,4 @@ 1.000000 0.9993 0.3108 6.2163 2.000000 1.0002 0.3130 6.2595 3.000000 0.9888 0.2852 5.7033 - 4.000000 1.0004 0.3135 6.2703 + 4.000000 1.0004 0.3136 6.2711 diff --git a/regtest/analysis/rt-weights-integral/forces.reference b/regtest/analysis/rt-weights-integral/forces.reference index 532a9a71f..85241550d 100644 --- a/regtest/analysis/rt-weights-integral/forces.reference +++ b/regtest/analysis/rt-weights-integral/forces.reference @@ -811,9 +811,9 @@ X 0.0000 0.0000 0.0000 X 0.0000 0.0000 0.0000 X 0.0000 0.0000 0.0000 201 - -0.0069 0.0056 0.0013 -X 0.0071 0.0089 -0.0011 -X -0.0071 -0.0089 0.0011 + -0.0065 0.0052 0.0013 +X 0.0068 0.0084 -0.0011 +X -0.0068 -0.0084 0.0011 X 0.0027 0.0007 -0.0001 X 0.0000 0.0000 -0.0000 X -0.0027 -0.0007 0.0001 -- GitLab