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#!/bin/bash
. ../MasterTest.sh
CleanFiles calc.in calc.dat mag.dat mag2.dat sumtotal.dat
INPUT='-i calc.in'
cat > calc.in <<EOF
V0 = 7--sqrt(4)
calc V1 = (5.031661 + 4.334282 + 3.947999) / 3
calc V2 = 5-3+7 prec 3.1
calc V3 = 5-3-7 format general
calc V4 = ln( 10 ) prec 16.8 format scientific
V5 = (20 - 7) + 3 * (21 / 3)
V6 = (20 - 7) + 3 * (21 / 3)^2
writedata calc.dat xprec 2.0 invert V*
EOF
RunCpptraj "Calc test"
DoTest calc.dat.save calc.dat
cat > calc.in <<EOF
readdata ../Test_Rotdif/rvecs.dat.save name Vec index 1
X2 = Vec:2 * Vec:2
Y2pZ2 = (Vec:3^2) + (Vec:4 * Vec:4)
Mag = sqrt(X2 + Y2pZ2)
AvgMag = avg(Mag)
writedata mag.dat AvgMag
Mag2 = Mag
Mag2 = Mag2 + 1
writedata mag2.dat Mag Mag2
Mag = Mag
EOF
RunCpptraj "Calc test with data sets"
DoTest mag.dat.save mag.dat
DoTest mag2.dat.save mag2.dat
UNITNAME='Test math functions'
cat > calc.in <<EOF
readdata ../Test_General/distance.dat.save name Dist
sumTotal = Dist:2 + Dist:3
result = sum( sumTotal )
writedata sumtotal.dat result
EOF
RunCpptraj "$UNITNAME"
DoTest sumtotal.dat.save sumtotal.dat
EndTest
exit 0
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