"""
This module contains classes and functions that manipulate Amber prmtop
objects with respect to MM/PBSA. It will figure out where atoms belong
in the context of a complex/receptor/ligand system. It will also be able
to translate complex atom selections into either Amber masks or Amber
group input selection strings for the complex, receptor, and ligand.
It will also check through the systems and make sure that the prmtop
files are compatible, as well. Necessary for MMPBSA.py functioning.

                          GPL LICENSE INFO                             

  Copyright (C) 2009 - 2012 Jason Swails, Bill Miller III, and Dwight McGee

  This program is free software; you can redistribute it and/or modify
  it under the terms of the GNU General Public License as published by
  the Free Software Foundation; either version 2 of the License, or
  (at your option) any later version.

  This program is distributed in the hope that it will be useful,
  but WITHOUT ANY WARRANTY; without even the implied warranty of
  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  GNU General Public License for more details.
   
  You should have received a copy of the GNU General Public License
  along with this program; if not, write to the Free Software
  Foundation, Inc., 59 Temple Place - Suite 330,
  Boston, MA 02111-1307, USA.
"""
from chemistry.amber.readparm import LoadParm
from MMPBSA_mods.exceptions import PrmtopError, SelectionError

#+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+

class Residue(object):
   """ Atom class in MM/PBSA, complex/receptor/ligand context """

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def __init__(self, number, residue):
      """ Initializes an Atom instance. NOTE: Atom numbers here index
          beginning at 1 for both number (complex) and receptor_number
          or ligand_number! Normal python arrays index from 0
      """
      self.number = number
      self.residue = residue
      self.receptor_number = None
      self.ligand_number = None
      self.selected = False

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def select(self):
      """ Label this atom as selected """
      self.selected = True

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def deselect(self):
      """ Deselect this atom """
      self.selected = False

#+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+

class MMPBSA_System(object):
   """
   Sets up a system of a complex, receptor, and ligand. The prmtops get 
   initialized to prmtop objects immediately, so they must exist. Use it as:

   new_sys = MMPBSA_system(complex_prmtop, receptor_prmtop, ligand_prmtop)
   new_sys.Map()

   The MMPBSA_system is now set up, and you can get a Mask or Group input
   string. You can also check charges

   The following will return an amber mask string of the selected residues
   in the comma-delimited list format assuming you want a mask that corresponds
   to residue numbers in the complex prmtop (by definition, selection MUST
   correspond to residue numbers in the complex prmtop)

   com_mask, rec_mask, lig_mask = new_sys.Mask(selection, in_complex=False)

   The following will return a GROUP input string according to the same 
   criteria as above for the masks

   com_group, rec_group, lig_group = new_sys.Group(selection, in_complex=True)

   The following will run sanity checks on the MMPBSA system to make sure stuff
   is consistent.

   new_sys.CheckConsistency()
   """

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def __init__(self, complex_prmtop, receptor_prmtop=None, ligand_prmtop=None):
      """ Initializes the topology file classes for all of the prmtop files """

      self.complex_prmtop = LoadParm(complex_prmtop)
      self.stability = not receptor_prmtop and not ligand_prmtop
      if not self.stability:
         self.receptor_prmtop = LoadParm(receptor_prmtop)
         self.ligand_prmtop = LoadParm(ligand_prmtop)
      else:
         self.receptor_prmtop = None
         self.ligand_prmtop = None
      self.mapped = False
      self.ligstart = -1
      
      self._validate()

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def Map(self, receptor_mask=None, ligand_mask=None):
      """ This determines the receptor and ligand masks based on residue
          sequence. It will try placing the ligand inside the receptor to
          match the complex residue sequence, starting from the end.
      """
      from chemistry.amber.mask import AmberMask

      # First, if a mask is provided, we can actually map it using that
      if (receptor_mask is not None and ligand_mask is not None and 
          not self.stability):
         rmask = AmberMask(self.complex_prmtop, receptor_mask).Selection()
         lmask = AmberMask(self.complex_prmtop, ligand_mask).Selection()
         
         # Check that every atom is selected once and only once by comparing
         # the sums of the two mask selections
         if sum(rmask) + sum(lmask) != self.complex_prmtop.ptr('natom'):
            raise PrmtopError("provided receptor/ligand masks don't select " +
                              "every atom in the complex topology!")
         if sum(rmask) != self.receptor_prmtop.ptr('natom'):
            raise PrmtopError('mismatch in receptor mask and receptor prmtop')
         if sum(lmask) != self.ligand_prmtop.ptr('natom'):
            raise PrmtopError('mismatch in ligand mask and ligand prmtop')

         # Now check that the masks don't select an atom twice
         for i in range(len(rmask)):
            if rmask[i] == 1 and lmask[i] == 1:
               raise PrmtopError('Atom %d selected by both receptor and ' % i +
                                 'ligand masks')
            if lmask[i] == 0 and rmask[i] == 0:
               raise PrmtopError('Atom %d is not selected by either ' % i +
                                 'receptor or ligand masks')

         # Now that we've verified everything is OK (we could do more, but this
         # should be good enough), let's actually create the res_list mapping
         lignum = recnum = 1
         self.res_list = []
         for i in range(self.complex_prmtop.ptr('nres')):
            start_ptr = self.complex_prmtop.parm_data['RESIDUE_POINTER'][i] - 1
            in_lig = lmask[start_ptr] == 1
            new_res = Residue(i+1, self.complex_prmtop.parm_data[
                                                       'RESIDUE_LABEL'][i])
            if in_lig:
               new_res.ligand_number = lignum
               if (self.complex_prmtop.parm_data['RESIDUE_LABEL'][i] != 
                   self.ligand_prmtop.parm_data['RESIDUE_LABEL'][lignum-1]):
                  raise PrmtopError('Residue mismatch while mapping. ' +
                     'Incompatible topology files or bad mask definitions')
               lignum += 1
            else:
               new_res.receptor_number = recnum
               if (self.complex_prmtop.parm_data['RESIDUE_LABEL'][i] != 
                   self.receptor_prmtop.parm_data['RESIDUE_LABEL'][recnum-1]):
                  raise PrmtopError('Residue mismatch while mapping. ' +
                     'Incompatible topology files or bad mask definitions')
               recnum += 1
            self.res_list.append(new_res)
         # end for i in range(self.complex_prmtop.ptr('nres'))
         self.mapped = True
         return None # done here

      # Begin find our own masks!
      if self.stability:
         # Stability mapping -- just copy the complex residue sequence
         self.res_list = \
             [Residue(i+1, self.complex_prmtop.parm_data['RESIDUE_LABEL'][i]) 
              for i in range(self.complex_prmtop.ptr('nres'))]
         self.mapped = True
         return None

      complex_residues = self.complex_prmtop.parm_data['RESIDUE_LABEL']
      receptor_residues = self.receptor_prmtop.parm_data['RESIDUE_LABEL']
      ligand_residues = self.ligand_prmtop.parm_data['RESIDUE_LABEL']

      # The way this loop is going to work is it's going to insert the ligand
      # in each location at the receptor, starting from the end and working to
      # the beginning. At each location, we will compare the residue sequence
      # of the receptor + ligand with the complex residue. If it matches, we've
      # the start of the ligand. If it doesn't match, we move on to the next.

      for i in range(len(receptor_residues)):
         idx = len(receptor_residues) - i - 1
         found_position = True

         for j in range(len(complex_residues)):
            com_res = complex_residues[j]
            if j <= idx:
               rec_or_lig_res = receptor_residues[j]
            elif j > idx and j - idx <= len(ligand_residues):
               rec_or_lig_res = ligand_residues[j - idx - 1]
            else:
               rec_or_lig_res = receptor_residues[j-len(ligand_residues)]

            if com_res != rec_or_lig_res:
               found_position = False
               break

         # end for j...:
         if found_position:
            self.ligstart = idx + 2
               
      # end for i...:

      # Note that the above will NOT have tried to put the ligand first. Try to
      # do that here if we haven't found the ligand starting location yet

      if self.ligstart == -1:

         found_position = True
         for i in range(len(complex_residues)):
            com_res = complex_residues[i]

            if i < len(ligand_residues):
               rec_or_lig_res = ligand_residues[i]
            else: # in the receptor
               rec_or_lig_res = receptor_residues[i-len(ligand_residues)]

            if com_res != rec_or_lig_res:
               found_position = False
               break
         # end for i ...:

         if found_position: 
            self.ligstart = 1

         else:
            # We've only reached here because we CAN'T find it
            raise PrmtopError("Couldn't predict mask from topology files!\n" +
                  "Your ligand residues must be sequential in your complex.\n" +
                  "There are likely problems with your topology files if " +
                  "this is not the case.")

      # end if self.ligstart == -1

      # Now that we know where the ligand is, we can map out all of the atoms
      # in both their complex and receptor or ligand locations.

      self.res_list = [] # start with an empty list

      for i in range(len(complex_residues)):
         new_res = Residue(i+1, complex_residues[i])

         # Now set the number that residue is in the receptor or ligand. First
         # we see if it's before the ligand. Then we see if it's in the ligand,
         # then we see if it's after the ligand

         if i < self.ligstart - 1:
            new_res.receptor_number = i + 1
         elif i >= self.ligstart - 1 and \
              i < self.ligstart + len(ligand_residues) - 1:
            new_res.ligand_number = i + 2 - self.ligstart
         else:
            new_res.receptor_number = i + 1 - len(ligand_residues)

         self.res_list.append(new_res)

      # End for i...:

      self.mapped = True

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def Mask(self, selection, in_complex=True):
      """ This function turns a ,- or ;-delimited list of residues into an
          Amber mask for the complex, receptor, and ligand. If in_complex is
          true, then the masks returned will correspond to the residues inside
          the complex. If it's false, then it will correspond to just the
          selection in the receptor/ligand prmtops
      """

      if selection.lower() == 'all':
         selection = '1-%d' % self.complex_prmtop.ptr('nres')

      if self.stability:
      # M.L. added check for single residue
         if self.complex_prmtop.ptr('nres')==1:
            return (':1', None, None)
         else:
            return self._stability_mask(selection)
      else:
         return self._binding_mask(selection, in_complex)

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _stability_mask(self, selection):
      """ Internal call for Mask if stability is true """

      self._deselect_residues()
      self._select_residues(selection)

      # M.L. added a first residue condition, so do not put comma before it
      first_residue=False
      com_start = 0
      mask = ':'
      # M.L. keeps i as 0-index, use resid as 1-index for printout for cpptraj
      i = 0
      resid=1
      while i < self.complex_prmtop.ptr('nres'):

         if not self.res_list[i].selected:
            i += 1
            resid+=1
            continue

         else:
            com_start = resid
            # M.L. modified loop
            # check that the next residue j is in the selection
            while i < self.complex_prmtop.ptr('nres')-1: # nres-1 b/c searching for j
               j=i+1
               if self.res_list[j].selected:
                  i += 1
                  resid+=1
               else:
                  break
            if first_residue==False:
               mask+=range_string(com_start, resid)
               first_residue=True
            else:
               mask += ',' + range_string(com_start, resid)
            com_start = -1
            i += 1
            resid+=1

      return (mask, None, None)

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _binding_mask(self, selection, in_complex):
      """ Internal call if stability is False """

      self._deselect_residues()
      self._select_residues(selection)
      com_start = -1
      rec_start = -1
      lig_start = -1
      rec_end = -1
      lig_end = -1
      complex_mask = ''
      receptor_mask = ''
      ligand_mask = ''

      # Create 0ed arrays for receptor and ligand selections. If in_complex is
      # False, then we will need these arrays to generate the masks, or we run
      # the risk of artificially fragmented masks

      receptor_selection = [0 for i in range(self.receptor_prmtop.ptr('nres'))]
      ligand_selection = [0 for i in range(self.ligand_prmtop.ptr('nres'))]

      # Now every residue in self.res_list has been selected according to
      # that selection. Now we have to loop through all of the atoms until
      # we hit one that's selected
      i = 0
      while i < len(self.res_list):

         # If we have any intermediate receptor/ligand selections, flush them
         # here. i has been added twice too many times, so we need to subtract
         # off 2 of them, but add 1 back to adjust from 0 -> 1 indexing
         if rec_start != -1:
            if rec_start == rec_end: receptor_mask += ',%d' % rec_start
            else: receptor_mask += ',%d-%d' % (rec_start, i-1)
            rec_start = -1
         if lig_start != -1:
            if lig_start == lig_end: ligand_mask += ',%d' % lig_start
            else: ligand_mask += ',%d-%d' % (lig_start, i-1)
            lig_start = -1

         # Skip over unselected atoms
         if not self.res_list[i].selected:
            i += 1
            continue

         # Now this atom is selected. Add it to where it belongs
         com_start = i+1
         if self.res_list[i].receptor_number != None: # it's in receptor
            if in_complex: rec_start = i+1
            else: receptor_selection[self.res_list[i].receptor_number-1] = 1
            in_rec = True
         elif self.res_list[i].ligand_number != None: # it's in ligand
            if in_complex: lig_start = i+1
            else: ligand_selection[self.res_list[i].ligand_number-1] = 1
            in_rec = False

         i += 1

         while i < len(self.res_list) and self.res_list[i].selected:
            # Now we have to make sure that we didn't leave the receptor
            # or ligand, or update where we are if we did.
            if in_rec:
               if self.res_list[i].receptor_number != None:
                  # We're still in the receptor, go on
                  receptor_selection[self.res_list[i].receptor_number-1] = 1
                  i += 1
                  continue
               else:
                  # Define where we end and add to mask if in_complex
                  if in_complex: 
                     rec_end = i
                     receptor_mask += ',' + range_string(rec_start, rec_end)
                     rec_start = -1
                  in_rec = False
                  # Define the start of our ligand
                  ligand_selection[self.res_list[i].ligand_number-1] = 1
                  if in_complex: lig_start = i+1
                  i += 1
                  continue
            else:
               if self.res_list[i].ligand_number != None:
                  # We're still in the ligand, go on
                  ligand_selection[self.res_list[i].ligand_number-1] = 1
                  i += 1
                  continue
               else:
                  # Define where we end and add to mask if in_complex
                  if in_complex: 
                     lig_end = i
                     ligand_mask += ',' + range_string(lig_start, lig_end)
                     lig_start = -1 # so we know this one is ended
                  in_rec = True
                  # Define the start of our receptor
                  receptor_selection[self.res_list[i].receptor_number-1] = 1
                  if in_complex: rec_start = i+1
                  i += 1
                  continue

            raise SelectionError("About to enter an infinite loop. Oh no!")

            # end if in_rec

         # end while i ... selected

         com_end = i
         complex_mask += ',' + range_string(com_start, com_end)
         com_start = -1

         i += 1

      # end while i < len(self.res_list)

      # If we had selected the last residue, then we have to add that last
      # chunk of mask back in.
      if com_start != -1:
         complex_mask += ',' + range_string(com_start, len(self.res_list))

      # Now we have a choice in how to construct our masks. If in_complex, then
      # just use them as they've been created and replace the beginning , with :
      # If not in_complex, then we need to use receptor_selection and
      # ligand_selection to determine the masks.

      if in_complex:
         if rec_start != -1:
            if in_complex: rec_end = len(self.res_list)
            else: rec_end = self.res_list[len(self.res_list)-1].receptor_number
            receptor_mask += ',' + range_string(rec_start, rec_end)

         if lig_start != -1:
            if in_complex: lig_end = len(self.res_list)
            else: lig_end = self.res_list[len(self.res_list)-1].ligand_number
            ligand_mask += ',' + range_string(lig_start, lig_end)
      else:
         # Get receptor mask
         i = 0
         start = -1
         while i < len(receptor_selection):
            if receptor_selection[i] == 1:
               start = i+1
               i += 1
               while i < len(receptor_selection) and receptor_selection[i] == 1:
                  i += 1
               if start == i: receptor_mask += ',%d' % start
               else: receptor_mask += ',%d-%d' % (start, i)
               start = -1
            i += 1

         if start != -1:
            # The end was selected
            if start == len(receptor_selection): receptor_mask += ',%d' % start
            else: receptor_mask += ',%d-%d' % (start, len(receptor_selection))

         # Get ligand mask
         i = 0
         start = -1
         while i < len(ligand_selection):
            if ligand_selection[i] == 1:
               start = i+1
               i += 1
               while i < len(ligand_selection) and ligand_selection[i] == 1:
                  i += 1
               if start == i: ligand_mask += ',%d' % start
               else: ligand_mask += ',%d-%d' % (start, i)
               start = -1
            i += 1

         if start != -1:
            # The end was selected
            if start == len(ligand_selection): ligand_mask += ',%d' % start
            else: ligand_mask += ',%d-%d' % (start, len(ligand_selection))

      # end if in_complex

      # Now, for any existing masks, replace leading , with :

      if complex_mask != '':
         complex_mask = ':' + complex_mask[1:]
      if ligand_mask != '':
         ligand_mask = ':' + ligand_mask[1:]
      if receptor_mask != '':
         receptor_mask = ':' + receptor_mask[1:]

      return (complex_mask, receptor_mask, ligand_mask)

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def Group(self, selection, in_complex=True, com_group_type='RES',
             rec_group_type='RRES', lig_group_type='LRES'):
      """ This function turns a ,- or ;-delimited list of residues into an
          Amber group input specification for the complex, receptor, and ligand. 
          If in_complex is true, then the group inputs returned will correspond 
          to the residues inside the complex. If it's false, then it will 
          correspond to just the selection in the receptor/ligand prmtops
      """

      if selection.lower() == 'all':
         selection = '1-%d' % self.complex_prmtop.ptr('nres')

      if self.stability:
         return self._stability_group(selection, com_group_type, rec_group_type)
      else:
         return self._binding_group(selection, in_complex, com_group_type,
                                    rec_group_type, lig_group_type)

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _stability_group(self, selection, com_group_type, rec_group_type):
      """ Internal function for Group for stability calcs """

      self._deselect_residues()
      self._select_residues(selection)
      MAX_GROUP = 7
      com_start = -1

      i = 0
      num_groups = 1
      com_group_string = '%s' % com_group_type
      rec_group_string = '%s' % rec_group_type
      while i < self.complex_prmtop.ptr('nres'):
         if not self.res_list[i].selected:
            i += 1
            continue

         else:
            com_start = i+1
            i += 1
            while i < self.complex_prmtop.ptr('nres') and \
                  self.res_list[i].selected:
               i += 1

            if num_groups == MAX_GROUP:
               com_group_string += '\n%s' % com_group_type
               rec_group_string += '\n%s' % rec_group_type

            com_group_string += ' %d %d' % (com_start, i)
            rec_group_string += ' %d %d' % (com_start, i)
            num_groups += 1
            i += 1

      # end while i < len(....(nres))
      
      return (com_group_string, rec_group_string, '')

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _binding_group(self, selection, in_complex, com_group_type,
                      rec_group_type, lig_group_type):
      """ Internal function for Group for no stability """
      import re
      numre = re.compile(r'(\d+)')

      self._deselect_residues()
      self._select_residues(selection)
      MAX_GROUP = 7
      com_start = -1
      rec_start = -1
      lig_start = -1
      complex_group = []
      receptor_group = []
      ligand_group = []

      # Create 0ed arrays for receptor and ligand selections. If in_complex is
      # False, then we will need these arrays to generate the masks, or we run
      # the risk of artificially fragmented masks

      receptor_selection = [0 for i in range(self.receptor_prmtop.ptr('nres'))]
      ligand_selection = [0 for i in range(self.ligand_prmtop.ptr('nres'))]

      # Now every residue in self.res_list has been selected according to
      # that selection. Now we have to loop through all of the atoms until
      # we hit one that's selected
      i = 0
      while i < len(self.res_list):

         # If we have any intermediate receptor/ligand selections, flush them
         # here. i has been added twice too many times, so we need to subtract
         # off 2 of them, but add 1 back to adjust from 0 -> 1 indexing
         if rec_start != -1:
            receptor_group.append('%d %d' % (rec_start, i-1))
            rec_start = -1
         if lig_start != -1:
            ligand_group.append('%d %d' % (lig_start, i-1))
            lig_start = -1

         # Skip over unselected atoms
         if not self.res_list[i].selected:
            i += 1
            continue

         # Now this atom is selected. Add it to where it belongs
         com_start = i+1
         if self.res_list[i].receptor_number != None: # it's in receptor
            if in_complex: rec_start = i+1
            else: receptor_selection[self.res_list[i].receptor_number-1] = 1
            in_rec = True
         elif self.res_list[i].ligand_number != None: # it's in ligand
            if in_complex: lig_start = i+1
            else:    
               ligand_selection[self.res_list[i].ligand_number-1] = 1
            in_rec = False

         i += 1

         while i < len(self.res_list) and self.res_list[i].selected:
            # Now we have to make sure that we didn't leave the receptor
            # or ligand, or update where we are if we did.
            if in_rec:
               if self.res_list[i].receptor_number != None:
                  # We're still in the receptor, go on
                  receptor_selection[self.res_list[i].receptor_number-1] = 1
                  i += 1
                  continue
               else:
                  # Define where we end and add to mask if in_complex
                  if in_complex: 
                     rec_end = i
                     receptor_group.append('%d %d' % (rec_start, rec_end))
                     rec_start = -1
                  in_rec = False
                  # Define the start of our ligand
                  ligand_selection[self.res_list[i].ligand_number-1] = 1
                  if in_complex: lig_start = i+1
                  i += 1
                  continue
            else:
               if self.res_list[i].ligand_number != None:
                  # We're still in the ligand, go on
                  ligand_selection[self.res_list[i].ligand_number-1] = 1
                  i += 1
                  continue
               else:
                  # Define where we end and add to mask if in_complex
                  if in_complex: 
                     lig_end = i
                     ligand_group.append('%d %d' % (lig_start, lig_end))
                     lig_start = -1 # so we know this one is ended
                  in_rec = True
                  # Define the start of our receptor
                  receptor_selection[self.res_list[i].receptor_number-1] = 1
                  if in_complex: rec_start = i+1
                  i += 1
                  continue

            raise SelectionError("About to enter an infinite loop. Oh no!")

            # end if in_rec

         # end while i ... selected

         com_end = i
         complex_group.append('%d %d' % (com_start, com_end))
         com_start = -1

         i += 1

      # end while i < len(self.res_list)

      # If we had selected the last residue, then we have to add that last
      # chunk of mask back in.
      if com_start != -1:
         complex_group.append('%d %d' % (com_start, len(self.res_list)))

      # Now we have a choice in how to construct our masks. If in_complex, then
      # just use them as they've been created and replace the beginning , with :
      # If not in_complex, then we need to use receptor_selection and
      # ligand_selection to determine the masks.

      if in_complex:
         if rec_start != -1:
            receptor_group.append('%d %d' % (rec_start, len(self.res_list)))

         if lig_start != -1:
            ligand_group.append('%d %d' % (lig_start, len(self.res_list)))
      else:
         # Get receptor group
         i = 0
         start = -1
         while i < len(receptor_selection):
            if receptor_selection[i] == 1:
               start = i+1
               i += 1
               while i < len(receptor_selection) and receptor_selection[i] == 1:
                  i += 1
               receptor_group.append('%d %d' % (start, i))
               start = -1
            i += 1

         if start != -1:
            # The end was selected
            receptor_group.append('%d %d' % (start, len(receptor_selection)))

         # Get ligand group
         i = 0
         start = -1
         while i < len(ligand_selection):
            if ligand_selection[i] == 1:
               start = i+1
               i += 1
               while i < len(ligand_selection) and ligand_selection[i] == 1:
                  i += 1
               ligand_group.append('%d %d' % (start, i))
               start = -1
            i += 1

         if start != -1:
            # The end was selected
            ligand_group.append('%d %d' % (start, len(ligand_selection)))

      # end if in_complex

      # Now, for any existing groups, format them for group input, making
      # sure to limit the number of groups to MAX_GROUP

      com_grp_str = com_group_type + ' '
      rec_grp_str = rec_group_type + ' '
      lig_grp_str = lig_group_type + ' '

      # First do the complex
      num_grps = 0
      for grp in complex_group:
         if num_grps % MAX_GROUP == 0 and num_grps != 0:
            com_grp_str += '\n%s ' % com_group_type
         com_grp_str += grp + ' '
         num_grps +=1 
      
      # Next do the receptor
      num_grps = 0
      for grp in receptor_group:
         if num_grps % MAX_GROUP == 0 and num_grps != 0:
            rec_grp_str += '\n%s ' % rec_group_type
         rec_grp_str += grp + ' '
         num_grps +=1 

      # Next do the ligand
      num_grps = 0
      for grp in ligand_group:
         if num_grps % MAX_GROUP == 0 and num_grps != 0:
            lig_grp_str += '\n%s ' % lig_group_type
         lig_grp_str += grp + ' '
         num_grps +=1 

      # Groups are invalid if they are empty. So if either rec_grp_str or
      # lig_grp_str have no numbers, add a 1 1 to it
      if len(numre.findall(rec_grp_str)) == 0:
         rec_grp_str += "1 1"
      if len(numre.findall(lig_grp_str)) == 0:
         lig_grp_str += "1 1"
      return (com_grp_str, rec_grp_str, lig_grp_str)
   
   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _select_residues(self, selection):
      """ This routine takes a given selection, comma- or ;-delimited, 
          and selects the appropriate residues from res_list.
      """

      if not self.mapped:
         raise PrmtopError('The MMPBSA_system must be mapped before you can '
                           'request masks or groups!')

      selection = selection.replace(';',',') # move to one kind of delimiter
      selection_fields = selection.split(',')

      # Get rid of any blank fields

      for field in selection_fields:

         field = field.strip()

         # Skip over blank fields
         if len(field) == 0:
            continue

         # If '-' is in the field, then it's a range
         if '-' in field:
            field_items = field.split('-')

            # Make sure the fields are properly formed
            if len(field_items) != 2:
               raise SelectionError('Selection ranges must be "# - #"!')
            if len(field_items[0].strip()) == 0:
               raise SelectionError('Selection ranges must be "# - #"!')
            if len(field_items[1].strip()) == 0:
               raise SelectionError('Selection ranges must be "# - #"!')
            
            # Make sure the fields are composed of integers
            try:
               res1 = int(field_items[0])
               res2 = int(field_items[1])
            except:
               raise SelectionError('Invalid selection! Integers expected.')

            # Now make sure that they're within the legal range and not stupid
            if res2 < res1 or res1 <= 0 or \
                        res2 > self.complex_prmtop.ptr('nres'):
               raise SelectionError('Invalid selection. Illegal residue range')

            # Now go through and select them
            for i in range(res1-1, res2):
               self.res_list[i].select()

         else:
            # Here the field is just a single residue
            try:
               res1 = int(field)
            except:
               raise SelectionError('Invalid selection! Integers expected.')
            
            # select that one residue

            self.res_list[res1-1].select()
            
         # End '-' in field

      # End for field...:

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _deselect_residues(self):
      """ Deselect all of the residues in the system """

      if not self.mapped:
         raise PrmtopError('Cannot deselect residues before mapping!')

      for i in range(len(self.res_list)):
         self.res_list[i].deselect()

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def _validate(self):
      """ Validates the passed prmtops. Does a preliminary compatibility 
          check 
      """
      if self.stability: return None # done checking here for stability calcs

      if self.complex_prmtop.ptr('natom') != self.receptor_prmtop.ptr('natom') \
                                             + self.ligand_prmtop.ptr('natom'):
         raise PrmtopError('Complex natom != receptor natom + ligand natom')
      
      if self.complex_prmtop.ptr('nres') != self.receptor_prmtop.ptr('nres') + \
                                            self.ligand_prmtop.ptr('nres'):
         raise PrmtopError('Complex nres != receptor nres + ligand nres')
      
      if (self.complex_prmtop.chamber or self.receptor_prmtop.chamber or
              self.ligand_prmtop.chamber):
         if (not self.complex_prmtop.chamber or not self.receptor_prmtop.chamber
               or not self.ligand_prmtop.chamber):
            raise PrmtopError('Prmtops must be either ALL chamber ' +
                              'prmtops or NONE')

   #-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#-#

   def CheckConsistency(self):
      """ Checks to make sure that the charge definitions are consistent across
          each prmtop file, but only if we know which atoms are which atoms in
          each prmtop
      """ 

      if self.stability: return None

      # Check that our radii sets are consistent
      try:
         com_radii = self.complex_prmtop.parm_data['RADIUS_SET'][0]
         rec_radii = self.receptor_prmtop.parm_data['RADIUS_SET'][0]
         lig_radii = self.ligand_prmtop.parm_data['RADIUS_SET'][0]
         if com_radii != rec_radii or com_radii != lig_radii:
            raise PrmtopError('Topology files have inconsistent RADIUS_SETs')
      except KeyError:
         raise PrmtopError('Topology files have no Implicit radii! You can ' +
                           'add implicit radii using xparmed.py or parmed.py')
      if not self.mapped:
         raise PrmtopError('Cannot check charges prior to mapping!')

      TINY = 0.0001
      
      # Loop through every residue and compare its charge value in the complex
      # to the corresponding atom in the ligand or receptor
      for i in range(self.complex_prmtop.ptr('natom')):
         resnum = self.complex_prmtop.atoms[i].residue.idx
         atom_in_res = (i + 1 - 
                       self.complex_prmtop.parm_data['RESIDUE_POINTER'][resnum])
         com_chg = self.complex_prmtop.parm_data['CHARGE'][i]
         if self.res_list[resnum].ligand_number is not None:
            otherparm = self.ligand_prmtop
            resnum = self.res_list[resnum].ligand_number - 1
         else:
            otherparm = self.receptor_prmtop
            resnum = self.res_list[resnum].receptor_number - 1

         atnum = otherparm.parm_data['RESIDUE_POINTER'][resnum]-1 + atom_in_res
         lig_or_rec_chg = otherparm.parm_data['CHARGE'][atnum]
         if abs(lig_or_rec_chg - com_chg) > TINY:
            raise PrmtopError('Inconsistent charge definition for atom %d!' % 
                              (i + 1))

#+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+

def range_string(num1, num2):
   """ This function returns a single number if they're equal, or a range if
       they're not
   """

   if num1 == num2:
      return str(num1)
   else:
      return '%d-%d' % (num1, num2)

#+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+