From f6e11665973246eb11a8f9c3fa8a4b22929953b3 Mon Sep 17 00:00:00 2001 From: Daniele Date: Thu, 16 Jan 2025 11:48:14 +0100 Subject: [PATCH] rewrote /regtest/secondarystructure/rt-coverage-antibetarmsd for master (#1166) Co-authored-by: Daniele Rapetti <5535617+Iximiel@users.noreply.github.com> --- .../rt-coverage-antibetarmsd/colvar.reference | 2 +- .../rt-coverage-antibetarmsd/forces.reference | 14 +++++++------- .../rt-coverage-antibetarmsd/plumed.dat | 2 +- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference b/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference index 2e093c7e02..8224042792 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference @@ -1,4 +1,4 @@ -#! FIELDS time b.lessthan brf.lessthan br.lessthan p.lessthan prf.lessthan pr.lessthan sum +#! FIELDS time b_lessthan brf_lessthan br_lessthan p_lessthan prf_lessthan pr_lessthan sum 0.000000 0.0607 0.1654 0.1654 0.2681 0.1425 0.1425 0.3287 0.050000 0.0000 42.5600 42.5600 14.6579 4.1424 4.1424 14.6579 0.100000 0.0188 34.0262 34.0262 13.0049 3.2851 3.2851 13.0238 diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference b/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference index cbb160398c..bbba83cdc7 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference @@ -1,7 +1,7 @@ -#! FIELDS time b.lessthan brf.lessthan br.lessthan p.lessthan prf.lessthan pr.lessthan sum @8.bias @8.force2 - 0.000000 -0.3893763023 -0.1653910914 -0.1653910914 -0.5967893540 -0.1425260828 -0.1425260828 -0.3287218854 0.0000000000 0.0000000000 - 0.050000 -14.6578542139 -42.5600014141 -42.5600014141 -29.3157084279 -4.1424316083 -4.1424316083 -14.6578542139 0.0000000000 0.0000000000 - 0.100000 -13.0426114706 -34.0261914601 -34.0261914601 -26.0287209912 -3.2850812434 -3.2850812434 -13.0237774873 0.0000000000 0.0000000000 - 0.150000 -16.2009073956 -47.7585572573 -47.7585572573 -32.4018147912 -4.3920871588 -4.3920871588 -16.2009073956 0.0000000000 0.0000000000 - 0.200000 -57.6661791916 -2.2688460225 -2.2688460225 -115.3323583831 -45.9215920978 -45.9215920978 -57.6661791916 0.0000000000 0.0000000000 - 0.250000 -100.7083276804 -4.8852734198 -4.8852734198 -201.4166553607 -83.4591661722 -83.4591661722 -100.7083276804 0.0000000000 0.0000000000 +#! FIELDS time b_lessthan brf_lessthan br_lessthan p_lessthan prf_lessthan pr_lessthan sum + 0.000000 -0.3893763023 -0.1653910914 -0.1653910914 -0.5967893540 -0.1425260828 -0.1425260828 -0.3287218854 + 0.050000 -14.6578542139 -42.5600014141 -42.5600014141 -29.3157084279 -4.1424316083 -4.1424316083 -14.6578542139 + 0.100000 -13.0426114706 -34.0261914601 -34.0261914601 -26.0287209912 -3.2850812434 -3.2850812434 -13.0237774873 + 0.150000 -16.2009073956 -47.7585572573 -47.7585572573 -32.4018147912 -4.3920871588 -4.3920871588 -16.2009073956 + 0.200000 -57.6661791916 -2.2688460225 -2.2688460225 -115.3323583831 -45.9215920978 -45.9215920978 -57.6661791916 + 0.250000 -100.7083276804 -4.8852734198 -4.8852734198 -201.4166553607 -83.4591661722 -83.4591661722 -100.7083276804 diff --git a/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat b/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat index 4fc2b04fd5..d546bcae36 100644 --- a/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat +++ b/regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat @@ -9,7 +9,7 @@ COMBINE ARG=b.lessthan,p.lessthan PERIODIC=NO LABEL=sum RESTRAINT ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum KAPPA=1.,1.,1.,1,1,1,1 AT=0,0,0,0,0,0,0 SLOPE=0,0,0,0,0,0,0 -DUMPFORCES ARG=* FILE=forces STRIDE=1 +DUMPFORCES ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum FILE=forces STRIDE=1 PRINT ARG=b.*,brf.*,br.*,p.*,prf.*,pr.*,sum STRIDE=1 FILE=colvar FMT=%8.4f