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Commit 1f692364 authored by Carlo Camilloni's avatar Carlo Camilloni
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Regtest for DUMPMULTICOLVAR with Virtual atoms

this will make travis fail..
see #203
parent dc4f4b2b
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#! FIELDS time d1.lessthan d2.lessthan c1
0.000000 3.71160 3.70528 3.63725
0.050000 3.65204 3.64568 3.57396
0.100000 3.68479 3.67845 3.61408
0.150000 3.74173 3.73336 3.66938
0.200000 3.80672 3.79754 3.73794
#! FIELDS time d1.lessthan d2.lessthan d3.lessthan c1
0.000000 3.71160 3.70528 0.02519 3.63725
0.050000 3.65204 3.64568 0.02396 3.57396
0.100000 3.68479 3.67845 0.02281 3.61408
0.150000 3.74173 3.73336 0.02213 3.66938
0.200000 3.80672 3.79754 0.02142 3.73794
ce1: CENTER ATOMS=2-10
ce2: CENTER ATOMS=20-30
ce3: CENTER ATOMS=40-50
ce4: CENTER ATOMS=60-70
DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} LABEL=d1
DISTANCES GROUPA=1 GROUPB=2-100 LESS_THAN={RATIONAL R_0=1.0} TOL=0.001 LABEL=d2
DISTANCES GROUP=ce1,ce2,ce3,ce4 LESS_THAN={RATIONAL R_0=1.0} LABEL=d3
c1: ...
COORDINATION GROUPA=1 GROUPB=2-100 NLIST NL_CUTOFF=2.5 NL_STRIDE=20
SWITCH={RATIONAL NN=6 MM=12 R_0=1.0}
...
PRINT ARG=d1.*,d2.*,c1 FILE=colvar FMT=%8.5f STRIDE=1
PRINT ARG=d1.*,d2.*,d3.*,c1 FILE=colvar FMT=%8.5f STRIDE=1
COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} LABEL=c2
COORDINATIONNUMBER SPECIES=1-5 SWITCH={RATIONAL R_0=0.5} MORE_THAN={EXP R_0=4.0} NUMERICAL_DERIVATIVES LABEL=c2n
DUMPDERIVATIVES ARG=c2.*,c2n.* FILE=derivatives FMT=%8.4f
DUMPMULTICOLVAR DATA=d1 FILE=d1.xyz
DUMPMULTICOLVAR DATA=d3 FILE=d3.xyz
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