# YASARA MACRO
# TOPIC:       5. Structure prediction
# TITLE:       Showing the docking results interactively
# REQUIRES:    Structure
# AUTHOR:      Elmar Krieger
# LICENSE:     GPL
# DESCRIPTION: This macro cycles through the results of the various docking runs, and then shows the best complex in each cluster

# You can either set the target structure by clicking on Options > Macro > Set target,
# or by uncommenting the line below and specifying it directly.
#MacroTarget='/home/myname/projects/docking/1sdf'

# Normally no change required below this point

# Sanity checks
if MacroTarget==''
  RaiseError "This macro requires a target. Either edit the macro file or click Options > Macro > Set target to choose a target structure"

# Load the result scene
LoadSce (MacroTarget)

# The ligand object contains one molecule for each docking run
runs = CountMol Obj Ligand

# Loop through the docking conformations
# The segment names of the ligand conformations are C001, C002 etc.
# The atomic B-factor contains the free energy of binding in kcal/mol.
# The atomic property contains the picomolar [pM] binding constant.
Console Off
ShowButton Continue
while 1
  for i=001 to runs
    HideObj Ligand
    ShowAtom Segment C(i)
    bindnrg = BFactorAtom Segment C(i)
    bindconst = PropAtom Segment C(i)
    if bindnrg>0
      bindconst=0.0+bindconst
    else
      bindconst='None'
    ShowMessage 'Docking run (0+i)/(runs): Binding energy (0.00+bindnrg) kcal/mol, binding constant (bindconst) pM'
    Wait 10
    if ContinueButton
      break 2
      
# Count the clusters
for clusters=000 to runs  
  exists = FileSize (MacroTarget)(clusters+1).yob
  if !exists
    break
        
# Show the clusters      
while 1
  for i=001 to clusters
    DelAll
    LoadYOb (MacroTarget)(i)
    Style Ribbon,Stick
    BallStickRes HetGroup
    Free
    ShowHBoAll
    Color Element
    Center
    PosObj 1,0,0,50 
    # Identify the last molecule in the soup, which is the ligand
    ligand = ListMol Atom (atoms)
    bindnrg = BFactorMol (ligand)
    bindconst = PropMol (ligand) 
    if bindnrg>0
      bindconst=0.0+bindconst
    else
      bindconst='None'
    ShowMessage 'Cluster (0+i)/(clusters): Binding energy (0.00+bindnrg) kcal/mol, binding constant (bindconst) pM'
    Wait ContinueButton