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Commit e4b89fef authored by Giovanni Bussi's avatar Giovanni Bussi
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Added regtest on DRMSD

I suspect a problem in v2.1 with DRMSD cutoff.

This test is working properly in v2.0
parent 4b63e4e9
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#! FIELDS time drmsdx1 drmsdx2
0.000000 1.121735 1.666023
0.050000 1.141275 1.646233
0.100000 1.120122 1.627603
0.150000 1.101672 1.626133
0.200000 1.077282 1.633305
...@@ -4,6 +4,10 @@ drmsdn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NUMERI ...@@ -4,6 +4,10 @@ drmsdn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NUMERI
drmsdnopbc: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC drmsdnopbc: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC
drmsdnopbcn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC NUMERICAL_DERIVATIVES drmsdnopbcn: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=15.0 NOPBC NUMERICAL_DERIVATIVES
# additional check with short cutoff
drmsdx1: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.1
drmsdx2: DRMSD REFERENCE=test.pdb LOWER_CUTOFF=0.0 UPPER_CUTOFF=0.2
PRINT ARG=drmsdx1,drmsdx2 FILE=drmsdx
PRINT ... PRINT ...
STRIDE=10 STRIDE=10
......
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