#!/usr/local/bin/ruby
# read from data file and output igortxt

def fmlwt(fml)
#weight and formula (weight)
awt={}
IO::foreach("formula.dat") do |l|
	if l=~/([A-Z][a-z]?)\s+([\d\.]*)/
		awt[$1]=$2.to_f
	end
end
fw=0
while fml.size>0
	break unless m=/([A-Z][a-z]?)(\d*)/.match(fml)
	aw=awt[m[1]]
	if m[2]=="" then an=1 else an=m[2].to_f end
	fw+=an*aw
	fml=m.post_match
end
if fw==0 then fw=1 end
return fw
end
def wrap(t)
	w=[-5.72528e-07, 2.06049e-06, -18.4991]
return w[0]+w[1]/(t-w[2])
end
def ohp(t)
	w=[-4.26914e-07,9.82091e-08,-0.126265]
return w[0]+w[1]/(t-w[2])
end
def rot(t)
	w=[2.6322e-08,-4.9065e-12]
return w[0]+w[1]*t
end

# main
#print "input data file name without \'.dat\': "
#n=STDIN.readline
#n.chop!
n=ARGV[0]
a=""
open("#{n}","rb"){|f| a=f.read}
n=n.split(/\./)[0]
a=a.split(/\[Data\]/)
header=a[0].split("\x0d\x0a")
data=a[1].split("\x0d\x0a")

# header
fw=1
wt=0
wrapw=0
ohpw=0
rotw=0
for l in header
	if l=~/INFO, NAME,\s+([\w\.]+)/
		print "sample: #{$1}\n"
		fw=fmlwt($1) 
		print "formula weight: #{fw}\n"
	end
	if l=~/INFO, WEIGHT, ([\d\.]+)/
		wt=$1.to_f
		wt=1000 if wt==0
		print "sample weight: #{wt} mg\n"
		wt/=1000
	end
	if l=~/INFO, COMMENT,\s+.*with\s+w?[rl]ap\s+([\d\.]+)mg/
		print "with wrap #{$1} mg\n"
		wrapw=$1.to_f/1000 
	end
	if l=~/INFO, COMMENT,\s+.*with\s+ohp\s+([\d\.]+)mg/
		print "with ohp #{$1} mg\n"
		ohpw=$1.to_f/1000 
	end
	if l=~/INFO, COMMENT,\s+.*with\s+rotator/
		print "with rotator\n"
		rotw=1
	end
end

# data
data.delete_if{|l| l=~/^$/}
data=data.collect{|l| l.split(/,/)}

ttl={}
for i in 0...data[0].size
	ttl[data[0][i]]=i
end

d1=ttl["Temperature (K)"]
d2=ttl["Long Moment (emu)"]
d3=ttl["Field (Oe)"]
d4=ttl["Long Scan Std Dev"]

f=open(sprintf("MH#{n}.txt",n),"w")
f.print <<-"HEAD"
IGOR
X NewDataFolder MH#{n}
X SetDataFolder MH#{n}
WAVES/D	field	mag
BEGIN
HEAD
# muB=9.27e-21emu,NA=6.02e23
for i in 1...data.size
	next if data[i][d4].to_f/data[i][d2].to_f>0.02
	temp=data[i][d1].to_f
	field=data[i][d3].to_f
	mag=(data[i][d2].to_f-(wrap(temp)*wrapw+ohp(temp)*ohpw+rot(temp)*rotw)*field)/wt*fw
	f.print "#{field}\t#{mag}\n"
end
f.print <<-'TAIL'
END
X SetScale y 0,0,"G", field
X SetScale y 0,0," emu", mag
X Duplicate mag dmdh
X Duplicate field dh
X Differentiate dmdh,dh
X dmdh/=dh
X Duplicate mag mub
X mub/=5585
X SetScale y 0,0," ", mub
X SetScale y 0,0," emu", dmdh
X Smooth 2, dmdh
X Display mag vs field
X ModifyGraph grid=1,mirror=1,standoff=0,tick=2
X AppendToGraph/R dmdh vs field
X ModifyGraph standoff=0,tick=2
X Label bottom "\\f02H\\f00 (\\U)"
X Label left "\\f02M\\f00 (\\U mol\\S-1\\M)"
X Label right "\\f02dM\\f00/\\f02dH\\f00 (\\U mol\\S-1\\M)"
X SetAxis/A/N=1/E=1 left
X SetAxis/A/N=1/E=1 right
X SetAxis/A/N=1 bottom
X ModifyGraph mode(dmdh)=0
X ModifyGraph mode(mag)=4,marker=19
X Display mub vs field
X ModifyGraph grid=1,mirror=1,standoff=0,tick=2
X Label bottom "\\f02H\\f00 (\\U)"
X Label left "\\f02M\\f00 (\\[0\\F'Symbol'm\\F]0\\BB\\M mol\\S-1\\M)"
X SetAxis/A/N=1/E=1 left
X SetAxis/A/N=1 bottom
X SetDataFolder ::
TAIL
f.close