#!/bin/csh

nmrPipe -in test.fid \
| nmrPipe -fn SOL \
| nmrPipe -fn SP -off 0.50 -end 0.95 -pow 2 -elb 0.0 -glb 0.0 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT -verb \
| nmrPipe -fn PS -p0 -9.0 -p1 0.0 -di \
| nmrPipe -fn TP \
| nmrPipe -fn SP -off 0.50 -end 0.95 -pow 1 -elb 0.0 -glb 0.0 -c 0.5 \
| nmrPipe -fn ZF -zf 2 -auto \
| nmrPipe -fn FT -verb \
| nmrPipe -fn PS -p0 90.0 -p1 0.0 -di \
| nmrPipe -fn TP \
| nmrPipe -fn POLY -auto -ord 0 -verb \
  -out orig.ft2 -ov

nmrPipe -in orig.ft2 -fn TP -out tmp.ft2 -ov 

tdBaseline.com -in tmp.ft2 -out base.ft2 -n 2

/bin/rm -f tmp.ft2

nmrPipe -in base.ft2 \
| nmrPipe -fn HT \
| nmrPipe -fn PS -inv -hdr \
| nmrPipe -fn FT -inv \
| nmrPipe -fn ZF -inv \
| nmrPipe -fn SP -inv -hdr \
| nusPipe -fn SMILE -nDim 2 -maxIter 2048 -nSigma 2 -report 2 -sample None \
                    -xApod SP -xQ1 0.50 -xQ2 0.95 -xQ3 1 -xELB 10.0 -xGLB 0.0 \
                    -xT 100 -xP0 90.0 -xP1 0.0 -scaling 1.0 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT -verb \
| nmrPipe -fn PS -p0 90 -p1 0.0 -di \
| nmrPipe -fn TP \
  -out smile.ft2 -ov

nmrPipe -in base.ft2 -out base.ft2 -inPlace -fn TP 

smile2tab.tcl -in smile.log -out smile.tab -ref orig.ft2

selectTab.tcl -in smile.tab -out small.tab -hdr -cond "X_PPM <= 2.14 && X_PPM >= 2.03 && Y_PPM <= 24.1 && Y_PPM >= 22.8"

set xT  = (`getParm -in orig.ft2 -parm NDTDSIZE -fmt %.0f -dim CUR_XDIM`)
set yT  = (`getParm -in orig.ft2 -parm NDTDSIZE -fmt %.0f -dim CUR_YDIM`)

set xN  = (`getParm -in smile.ft2 -parm NDFTSIZE -fmt %.0f -dim CUR_XDIM`)
set yN  = (`getParm -in smile.ft2 -parm NDFTSIZE -fmt %.0f -dim CUR_YDIM`)

set xP0 = (`getParm -in orig.ft2 -parm NDP0 -fmt %.1f -dim CUR_XDIM`)
set yP0 = (`getParm -in orig.ft2 -parm NDP0 -fmt %.1f -dim CUR_YDIM`)

echo ""
echo "SMILE Simulation: Time-Domain Size: $xT $yT Freq-Domain Size: $xN $yN"

simTimeND -in small.tab -tdd -nots -xP0 $xP0 -yP0 $yP0 \
  -xN               $xN  -yN               $yN  \
  -xT               $xT  -yT               $yT  \
  -xMODE            DQD  -yMODE  Echo-AntiEcho  \
  -xSW        12626.263  -ySW         5434.783  \
  -xOBS         900.162  -yOBS         226.349  \
  -xCAR           4.727  -yCAR          18.000  \
  -xLAB              1H  -yLAB             13C  \
  -ndim               2  -aq2D         Complex  \
  -out ./sim.fid -verb -ov

nmrPipe -in sim.fid \
| nmrPipe -fn SP -off 0.50 -end 0.95 -pow 2 -elb 0.0 -glb 0.0 -c 0.5 \
| nmrPipe -fn ZF -zf 1 -auto \
| nmrPipe -fn FT -verb \
| nmrPipe -fn PS -p0 $xP0 -p1 0.0 -di \
| nmrPipe -fn TP \
| nmrPipe -fn SP -off 0.50 -end 0.95 -pow 1 -elb 0.0 -glb 0.0 -c 0.5 \
| nmrPipe -fn ZF -zf 2 -auto \
| nmrPipe -fn FT -verb \
| nmrPipe -fn PS -p0 $yP0 -p1 0.0 -di \
| nmrPipe -fn TP \
  -out sim.ft2 -ov

set c = (`findScale.tcl -in1 orig.ft2 -in2 sim.ft2 -roiArg -x X_AXIS 2.14ppm 2.03pm -y Y_AXIS 23.8ppm 23ppm`)

echo $c

nmrPipe -in sim.ft2 -out sim.ft2 -inPlace -fn MULT -c $c

addNMR -in1 orig.ft2 -in2 sim.ft2 -out dif.ft2 -sub

sethdr orig.ft2  -title Measured
sethdr base.ft2  -title Baseline
sethdr smile.ft2 -title SMILE
sethdr sim.ft2   -title Simulated 
sethdr dif.ft2   -title Difference

scale2D *.ft2