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Sampler of amino acid conformations from PhiSiCal (𝜙𝛹𝜒al) Models
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** COMPILATION **
    cd <path/to/>PhiSiCal_sampler_v1.0
    make


** EXECUTION **
To randomly sample from the JOINT distribution of backbone+sidechain dihedrals
    ./bin/phisical-sampler --sample joint
                           --model <path to PhiSiCal Mixture Model>
                           --nsamples <number of samples>

To randomly sample sidechain dihedrals CONDITIONAL on backbone dihedral angles
    ./bin/phisical-sampler --sample conditional
                           --model <path to PhiSiCal Mixture Model>
                           --nsamples < number of samples>
                           --phi <conditional phi angle (in degrees)>
                           --psi <conditional psi angle (in degrees)>

** OTHER OPTIONS **
   --help    : show help message and exit
   --version : print program's version

** OUTPUT **
The sampler outputs space-separated list of dihedral angles to stdout.

** OUTPUT FORMAT **
First header-line with dihedral angle labels, followed by
sampled dihedral angle vector (in degrees), one per line.

** EXAMPLE OUTPUT (in degrees) **
     phi         psi        chi1        chi2        chi3
 -58.265     -42.082     170.401    -169.235      75.453
 -65.517     -44.678     -66.801     -63.012     -62.238
-134.249     114.241     178.555    -172.687     -86.106
 -82.965     163.369      59.351     176.489     178.720
 -60.352     -56.182    -159.374     177.132      36.991

** REFERENCE **
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Piyumi Amarasinghe, Lloyd Allison, Peter Stuckey, Maria Garcia de la Banda,
Arthur Lesk and Arun Konagurthu.  Getting "PhiSiCal" with proteins: 
Minimum Message Length inference of joint distributions of backbone 
and sidechain dihedral angles.
DOI: https://doi.org/10.1093/bioinformatics/btad251
(to appear in print in July 2023)

Project webpage: https://lcb.infotech.monash.edu/phisical/
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** CONTACT **
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Arun Konagurthu <arun.konagurthu@monash.edu> 
Piyumi Amarasinghe <piyumi.amarasinghebaragamage@monash.edu> 
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