GARANT COMMANDS: compare frequencies - differences between expected & assigned frequencies

USAGE: compare frequencies <name> <float>

For all coherences matching <name> (see 'syntax') the mean frequency of 
all assigned peaks is calculated and compared to the assigned frequency 
(see 'load frequncies') or if this is not defined to the expected 
frequency (see 'load fragment library', 'coherences'). All cases where 
the deviation is larger than <float> are listed.

EXAMPLE:

   	# compare proton frequencies calculated from the assigned peaks to the
   	# frequencies stored in the atom list '/home/cb/easy/tendmut.prot'
   	# 1. calculate mean frequency from assigned peaks
   calulate frequencies
   	# 2. load frequencies from atom list '/home/cb/easy/tendmut.prot'
   set dir = /home/cb/easy
   load freq $dir/tendmut
    	# 3. list all protons with a deviation larger than 0.05 ppm
   compare frequencies "H" 0.05


EXAMPLE OF OUTPUT:

      HA(HIS 66) at    5.09, loaded      4.72, deviation  -0.373
     HB2(HIS 66) at    2.72, loaded      3.25, deviation   0.532
     HD1(HIS 66) at    1.24, loaded      7.46, deviation    6.22
     HE1(HIS 66) at    8.53, expected     8.1, deviation  -0.434
      HN(HIS 66) at    6.91, loaded      8.69, deviation    1.78
      HA(ALA 67) at    5.34, loaded      4.21, deviation   -1.12

This means, that for HA of His 66 the mean of the assigned peaks is 5.09 
ppm, whereas the frequency specified in the loaded atom list is 4.72 ppm. 
The frequency of HE1 of His 66 is not defined in the loaded atom list, 
the statistically expected frequency, as defined in the fragment library, 
is 8.1 ppm. ...

SEE ALSO: coherences, syntax, load frequencies, calculate frequencies, load fragment library