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[FIX][TEST] rewrote /regtest/secondarystructure/rt-coverage-antibetarmsd for master #1166

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[FIX][TEST] rewrote /regtest/secondarystructure/rt-coverage-antibetarmsd for master #1166

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2 changes: 1 addition & 1 deletion regtest/secondarystructure/rt-coverage-antibetarmsd/colvar.reference
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Original file line number Diff line number Diff line change
@@ -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
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14 changes: 7 additions & 7 deletions regtest/secondarystructure/rt-coverage-antibetarmsd/forces.reference
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Original file line number Diff line number Diff line change
@@ -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
2 changes: 1 addition & 1 deletion regtest/secondarystructure/rt-coverage-antibetarmsd/plumed.dat
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Expand Up @@ -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

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