YARM samples

Calculate the best isotropic tc

Notes:

Constants:

  • "vol0" is the volume of the autopeaks at time zero (maximum volume)
  • "tc" is the correlation time (in ns)
  • "sfreq" is the spectrometer frequency (MHz) 
    • #!/usr/local/bin/perl 
# yarm Yet Another Relaxation Matrix program

# Read in the library file:
require "/usr/local/yarm/yarm_lib.pl";

#############################################
# Set variables
#############################################
$pdb_file = "dick_xtal.pdb";
$f95_vol_file = "d12_30s.vols";
$f95_peak_file = "d12_30s.peaks";
$tc = 5;
$sfreq = 600;
$vol0 = 100;
$tmix = 0.2;

#############################################
# Run yarm modules
#############################################

%xyz = &Pdb_Read( $pdb_file );
%xyz = &Pseudo_Methyl( \%xyz );

# Read in experimental volumes
%vol_exp = &F95_Read_Merge( $f95_vol_file, $f95_peak_file );

%rij = &Rij_Hash(\%xyz, 0, 20);

# Calculate isotropic rotation volumes
%vol_sim = &Calc_Vol_Iso( $tc, $sfreq, $tmix, $vol0, \%xyz, \%rij );

# Normalize the experimental volumes by comparing h5-h6 volumes
%vol_exp = &Vol_Norm( \%vol_exp, \%vol_sim);

$corr_file = "temp.correlation";
&Print_Correlation( \%vol_exp, \%vol_exp, \%vol_sim, $corr_file );