# YASARA MACRO
# TOPIC:       5. Structure Determination
# TITLE:       Solve an NMR structure
# REQUIRES:    YASARA Structure and NMR Structure Determination Module
# AUTHOR:      Elmar Krieger, Sander Nabuurs, Chris Spronk
# LICENSE:     GPL
# DESCRIPTION: This macro solves an NMR structure based on a protein sequence and a restraint file in XPLOR format

# To solve a structure, you need:
# - The protein sequence, in FASTA or PDB format,
#   default filenames are 'sequence.pdb' or 'sequence.fasta'
# - A file with distance and dihedral angle restraints,
#   default filename is 'restraints.tbl'
#
# You can either set the target by clicking on Options > Macro > Set target,
# by providing it as command line argument (see docs at Essentials > The command line),
# or by uncommenting the line below and specifying it directly.
#macrotarget = 'c:\MyProject\1crn'

# If you want to change the defaults, do it here
# (look in nmr_setdefaults to see what you can change)

# Fold the structure from the stretched out conformation
include nmr_fold

# Create something that looks like a real protein by in vacuo refinement
include nmr_refinevacuo

# Use everything we got to arrive at an accurate structure by explicit solvent refinement
include nmr_refinesolvent

# Analyze the quality and create the final bundle
include nmr_analyze

# Exit YASARA if this macro was provided as command line argument in console mode and not included from another macro
if runWithMacro and ConsoleMode and !IndentationLevel
  Exit