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#!/bin/bash
. ../MasterTest.sh
CleanFiles cf.in curve.dat curve1.dat Kcurve.dat PKcurve.dat curve2.dat \
Results.dat results1.dat
INPUT="-i cf.in"
# General test
cat > cf.in <<EOF
readdata Data.dat index 1
runanalysis curvefit Data.dat "FitY = (A0 * exp(X * A1)) + (A2 * exp(X * A3))" \
A0=1 A1=-1 A2=1 A3=-1 \
out curve.dat tol 0.0001 maxit 5000
EOF
RunCpptraj "Curve fitting test."
DoTest curve.dat.save curve.dat
# Mexp test
cat > cf.in <<EOF
readdata Data.dat index 1
runanalysis curvefit Data.dat nexp 2 name FitY \
A0=1 A1=-1 A2=1 A3=-1 \
out curve1.dat resultsout results1.dat tol 0.0001 maxit 5000
runanalysis curvefit Data.dat nexp 2 name KFitY form mexpk \
A0=0 A1=1 A2=-1 A3=1 A4=-1 \
out Kcurve.dat tol 0.0001 maxit 5000
runanalysis curvefit Data.dat nexp 2 name PKFitY form mexpk_penalty \
A0=0 A1=.5 A2=-1 A3=.5 A4=-1 \
out PKcurve.dat tol 0.0001 maxit 5000 resultsout Results.dat
EOF
RunCpptraj "Curve fitting multi-exponential tests."
DoTest curve.dat.save curve1.dat
DoTest results1.dat.save results1.dat
DoTest Kcurve.dat.save Kcurve.dat -a 0.0002
# Differences in windows seem like round-off
DoTest PKcurve.dat.save PKcurve.dat -a 0.0002
# Order of exponentials in results can change, so just check curve.
#DoTest Results.dat.save Results.dat -a 0.2
# Custom X output range.
cat > cf.in <<EOF
readdata Data.dat index 1
runanalysis curvefit Data.dat nexp 2 name FitY \
A0=1 A1=-1 A2=1 A3=-1 \
out curve2.dat tol 0.0001 maxit 5000 \
outxbins 1000 outxmin 0.0 outxmax 500
EOF
RunCpptraj "Curve fitting, custom output range."
DoTest curve2.dat.save curve2.dat
EndTest
exit 0
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