rewrote /regtest/secondarystructure/rt-coverage-antibetarmsd for master

plumed · Jan 16, 2025 · 94b85ce · 94b85ce
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Showing 3 changed files with 9 additions and 9 deletions.
diff --git 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
@@ -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
@@ -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