#!/usr/local/bin/ruby
# read from data file and output igortxt
# version 2004.12.13

def fmlwt(fml)
#weight and formula (weight)
wt={}
IO::foreach("formula.dat") do |l|
	if l=~/([A-Z][a-z]?)\s+([\d\.]*)/
		wt[$1]=$2.to_f
	end
end
fw=0
while fml.size>0
	break unless m=/([A-Z][a-z]?)([\d\.]*)/.match(fml)
	aw=wt[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


# main
print "input data file name without \'.dat\': "
n=STDIN.readline
n.chop!
a=""
open("#{n}.dat","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=0
wt=0
wrapw=0
ohpw=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\.]+)/
		print "sample weight: #{$1} mg\n"
		wt=$1.to_f/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
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("#{n}.txt","w")
f.print <<-"HEAD"
IGOR
X NewDataFolder MT#{n}
X SetDataFolder MT#{n}
WAVES/D	temp	chi
BEGIN
HEAD
for i in 1...data.size
	temp=data[i][d1].to_f
	moment=data[i][d2].to_f
	field=data[i][d3].to_f
	stdev=data[i][d4].to_f
	next if stdev/moment>0.01
	field=1 if field.abs<1
	chi=(moment/field-wrap(temp)*wrapw-ohp(temp)*ohpw)/wt*fw
	f.print "#{temp}\t#{chi}\n"
end
f.print <<-'TAIL'
END
X SetScale y 0,0," K", temp
X SetScale y 0,0," emu", chi
X Display chi vs temp
X ModifyGraph grid=1,mirror=1,standoff=0,tick=2
X Label bottom "\\f02T\\f00 (\\U)"
X Label left "\\[0\\F'Symbol'c\\F]0 (\\U mol\\S-1\\M)"
X SetAxis/A/N=1/E=1 left
X SetAxis/A/N=1 bottom
X ModifyGraph mode=4,marker=19
X SetDataFolder ::
TAIL
f.close