예제 #1
0
def tstTravelSurfOutside(
    tstFileName, phiFileName=False, tstDataIn=False, phiDataIn=False,
    borderSize=10):
  if tstDataIn:
    #don't want to read in if calling function already did it for us
    tstD = tstDataIn
  else:
    tstD = tstdata.tstData(tstFileName)  # read the file into the data structure
  if phiDataIn:
    phiData = phiDataIn
  else:
    phiData = phi(phiFileName)  # read in the phimap if possible
  #depends on convex hull _only_ to decide how far out to put the border
  if 'CONVEX_HULL_TRI_POINT_LIST' not in tstD.dict.keys():
    print "Run tstConvexHull.py on this tst data file first."
    sys.exit(1)
  #these sets are useful to construct
  convexHullPoints = set()
  for record in tstD.dict['CONVEX_HULL_TRI_POINT_LIST']:
    convexHullPoints.update(record[1:])
  gridD, mins, maxs = grid.makeTrimmedGridFromPhi(
      phiData, tstD.dict['POINT_XYZ'], convexHullPoints, 0.6, -2.0, 0,
      borderSize)
  gridSize = 1.0/phiData.scale
  del phiData  # no longer needed in this function, so delete this reference
  #do the biggest disjoint set of tris/points stuff
  allPoints, allTris, cavPoints, cavTris = cavity.assumeNoCavities(
      tstD.dict['POINT_XYZ'], tstD.dict['TRIANGLE_POINT'],
      tstD.dict['POINT_NEIGHBOR'])
  #here's the (relatively simple) surface travel distance calculation finally
  #  assign following encoding -1 = outside ch, 0 = on border,
  #   pos ints = dist from border, -2 = far inside ms,
  #   other neg ints = -(dist)-3
  extraEdges, surfaceEdgeBoxes = grid.findLongSurfEdges(
      tstD.dict['POINT_XYZ'], tstD.dict['POINT_NEIGHBOR'], gridSize, mins, maxs)
  for surfaceEdgeBox in surfaceEdgeBoxes.keys():
    x, y, z = gridD[surfaceEdgeBox[0]][surfaceEdgeBox[1]][surfaceEdgeBox[2]][1:]
    gridD[surfaceEdgeBox[0]][surfaceEdgeBox[1]][surfaceEdgeBox[2]] = (
        -1., x, y, z)
  pointTravelDist, traceback, volumePointDepths = \
      travelDistNoMesh.calcTravelDist(
          gridD, tstD.dict['POINT_XYZ'], gridSize, mins, maxs, allPoints,
          extraEdges, surfaceEdgeBoxes, tstFileName)
  #transform grid to actual travel distance
  maxTD = grid.finalizeGridTravelDist(gridD, gridSize)
  gridMaximaRanking = grid.getMaximaRanking(gridD)
  #output the grids and the gridmaxima....
  phiDataOut = phi()
  phiDataOut.createFromGrid(
      gridMaximaRanking, gridSize, toplabel="travel depth maxima rank")
  phiDataOut.write(tstFileName+".travel.out.max.rank.phi")
  phiDataOut = phi()
  phiDataOut.createFromGrid(
      gridD, gridSize, toplabel="travel depth surf-out", defaultValue=maxTD+1.0)
  phiDataOut.write(tstFileName+".travel.out.phi")
  return mins, maxs, gridSize, convexHullPoints, allPoints, allTris, \
      extraEdges, surfaceEdgeBoxes, pointTravelDist, traceback, maxTD, gridD, \
      gridMaximaRanking
예제 #2
0
def tstTravelSurfInside(tstFileName, phiFileName=False):
  tstD = tstdata.tstData(tstFileName)  # read the file into the data structure
  phiData = phi(phiFileName)   # read in the phimap if possible
  if 'CONVEX_HULL_TRI_POINT_LIST' not in tstD.dict.keys():
    print "Run tstConvexHull.py on this tst data file first."
    sys.exit(1)
  #these sets are useful to construct
  convexHullPoints = set()
  for record in tstD.dict['CONVEX_HULL_TRI_POINT_LIST']:
    convexHullPoints.update(record[1:])
  gridD, mins, maxs = grid.makeTrimmedGridFromPhi(
      phiData, tstD.dict['POINT_XYZ'], convexHullPoints, 0.6, 0, -2.0, 2)
  gridSize = 1.0/phiData.scale
  del phiData  # no longer needed in this function, so delete this reference
  #do the biggest disjoint set of tris/points stuff
  allPoints, allTris, cavPoints, cavTris = cavity.assumeNoCavities(
      tstD.dict['POINT_XYZ'], tstD.dict['TRIANGLE_POINT'],
      tstD.dict['POINT_NEIGHBOR'])
  #here's the (relatively simple) surface travel distance calculation finally
  #  assign following encoding -1 = outside ch, 0 = on border,
  #   pos ints = dist from border, -2 = far inside ms,
  #   other neg ints = -(dist)-3
  #whole algorithm wrapped into big function...
  extraEdges, surfaceEdgeBoxes = grid.findLongSurfEdges(
      tstD.dict['POINT_XYZ'], tstD.dict['POINT_NEIGHBOR'], gridSize, mins, maxs)
  for surfaceEdgeBox in surfaceEdgeBoxes.keys():
    x, y, z = gridD[surfaceEdgeBox[0]][surfaceEdgeBox[1]][surfaceEdgeBox[2]][1:]
    gridD[surfaceEdgeBox[0]][surfaceEdgeBox[1]][surfaceEdgeBox[2]] = (
        -1., x, y, z)
  pointTravelDist, traceback, volumePointDepths = \
      travelDistNoMesh.calcTravelDist(
          gridD, tstD.dict['POINT_XYZ'], gridSize, mins, maxs, allPoints,
          extraEdges, surfaceEdgeBoxes, tstFileName)
  #transform grid to actual travel distance
  maxTD = grid.finalizeGridTravelDist(gridD, gridSize)
  phiDataOut = phi()
  phiDataOut.createFromGrid(gridD, gridSize, toplabel="travel depth surf-in")
  phiDataOut.write(tstFileName+".travel.in.phi")
  pdbD = pdb.pdbData()
  for line in tstD.dict['PDB_RECORD']:
    pdbD.processLine(line)
  atomTravelInDepths = grid.assignAtomDepths(gridD, gridSize, mins, maxs, pdbD)
  #make a pdb file with the bfactor replaced
  for index, atomTID in enumerate(atomTravelInDepths):
    pdbD.updateFactors(index, (pdbD.factors[index][0], atomTID))
  pdbD.write(tstFileName+".travelin.pdb")
  #also add record to tstdata
  atomTIDRecord = []
  for index, atomTID in enumerate(atomTravelInDepths):
    atomTIDRecord.append([index+1, atomTID])
  tstD.dict['ATOM_TRAVEL_IN'] = atomTIDRecord
  #write data into tst file
  tstFile = open(tstFileName, 'a')
  tstFile.write("ATOM_TRAVEL_IN\n")
  for line in tstD.dict['ATOM_TRAVEL_IN']:
    lineOut = "%8d" % line[0]
    for count in xrange(1, len(line)):
      lineOut += "%+9.4f " % line[count]
    noPlusLine = string.replace(lineOut, "+", " ")
    tstFile.write(noPlusLine)
    tstFile.write("\n")
  tstFile.write("END ATOM_TRAVEL_IN\n")
  tstFile.close()
예제 #3
0
def tstTravelDepthNoPhi(tstFileName, gridSize=1.0):
  '''does old style (v1.0) travel depth with no phi-map, finds own inside and
  outside data, proceeds as normal'''
  tstD = tstdata.tstData(tstFileName)  # read the file into the data structure
  if 'CONVEX_HULL_TRI_POINT_LIST' not in tstD.dict.keys():
    print "Run tstConvexHull.py on this tst data file first."
    sys.exit(1)
  #these sets are useful to construct
  convexHullPoints = set()
  for record in tstD.dict['CONVEX_HULL_TRI_POINT_LIST']:
    convexHullPoints.update(record[1:])
  #do the biggest disjoint set of tris/points stuff
  allPoints, allTris, cavPoints, cavTris = cavity.assumeNoCavities(
      tstD.dict['POINT_XYZ'], tstD.dict['TRIANGLE_POINT'],
      tstD.dict['POINT_NEIGHBOR'])
  #find the minimum coordinates in each dimension
  mins = tstD.dict['POINT_XYZ'][0][1:]
  maxs = tstD.dict['POINT_XYZ'][0][1:]
  for point in convexHullPoints:
    xyz = tstD.dict['POINT_XYZ'][point-1][1:]
    for coord in range(3):
      mins[coord] = min(mins[coord], xyz[coord])
      maxs[coord] = max(maxs[coord], xyz[coord])
  #floor and ceiling everything to whole numbers
  minsSave = mins[:]
  maxsSave = maxs[:]
  #cache a bunch of computations on each triangle
  #triTuples does not contain the ones that are for cavities
  triTuples = geometry.cacheTriangle(
      tstD.dict['TRIANGLE_POINT'], tstD.dict['POINT_XYZ'], allTris)
  convexTriTuples = geometry.cacheTriangle(
      tstD.dict['CONVEX_HULL_TRI_POINT_LIST'], tstD.dict['POINT_XYZ'])
  #grid encoding -1 = outside ch, 0 = between ch, ms, -2 = inside ms
  mins, maxs = [], []  # so values computed are saved
  mins = [math.floor(x)-gridSize for x in minsSave]
  maxs = [math.ceil(x)+gridSize for x in maxsSave]
  gridD = grid.makeNewEmptyGrid(mins, maxs, gridSize, -1)  # set to outside ch
  #tstdebug.debugGridCountVals(gridD)
  #first step, check and set outside ch
  orstHelper.decideInside(
      gridD, convexTriTuples, convexHullPoints,
      tstD.dict['CONVEX_HULL_POINT_TRI_LIST'], tstD.dict['POINT_XYZ'],
      tstD.dict['CONVEX_HULL_TRI_POINT_LIST'], 0, False, 2)
   #0 inside convex hull, False any value, 2=max tris
  #tstdebug.debugGridCountVals(gridD)
  #now find inside molecular surface
  orstHelper.decideInside(
      gridD, triTuples, allPoints, tstD.dict['POINT_TRIANGLE'],
      tstD.dict['POINT_XYZ'], tstD.dict['TRIANGLE_POINT'], -2)
  #-2 inside everything
  #tstdebug.debugGridCountVals(gridD)
  #following lines make files that allow visual debugging in pymol
  #tstdebug.debugGrid(gridD, "debug.grid." + str(gridSize) + ".py")
  #tstdebug.debugGridNoBlue(gridD, "debug.grid.nb." + str(gridSize) + ".py")
  #tstdebug.debugGridJustGreen(gridD, "debug.grid.jg." + str(gridSize) + ".py")
  #now...
  #here's the (relatively simple) surface travel distance calculation finally
  #  assign following encoding -1 = outside ch, 0 = on border,
  #   pos ints = dist from border, -2 = far inside ms,
  #   other neg ints = -(dist)-3
  #whole algorithm wrapped into big function...
  extraEdges, surfaceEdgeBoxes = grid.findLongSurfEdges(
      tstD.dict['POINT_XYZ'], tstD.dict['POINT_NEIGHBOR'], gridSize, mins, maxs)
  volumePoints = False
  if 'POINT_TRAVEL_DEPTH_CHECK' in tstD.dict.keys():
    volumePoints = tstD.dict['POINT_TRAVEL_DEPTH_CHECK']
  pointTravelDist, traceback, volumePointDepths = \
      travelDistNoMesh.calcTravelDist(
          gridD, tstD.dict['POINT_XYZ'], gridSize, mins, maxs, allPoints,
          extraEdges, surfaceEdgeBoxes, tstFileName, volumePoints)
  #tstdebug.debugGridCountVals(gridD)
  #reassign -1 to max+1 (cavities)
  maximumTD = max([xxx[1] for xxx in pointTravelDist])
  for onePoint in pointTravelDist:
    if onePoint[1] < 0.0:
      onePoint[1] = maximumTD + 1.0
  maxTD = grid.finalizeGridTravelDist(gridD, gridSize)
  phiDataOut = phi()
  phiDataOut.createFromGrid(gridD, gridSize, toplabel="travel depth")
  phiDataOut.write(tstFileName+".travel.oldmethod.phi")
  #more pymol debugging if desired
  #tstdebug.debugTravelGrid(
  #    gridD,"debug.travel.grid." + str(gridSize) + ".py", maximumTD)
  #tstdebug.debugTravelSurfGrid(
  #    gridD, "debug.travel.surf.grid." + str(gridSize) + ".py",
  #    extraEdges, mins, maxs, gridSize, maximumTD)
  #save data into tstData
  tstD.dict['DEPTH_TRAVEL_DIST'] = pointTravelDist
  #write data to file
  tstFile = open(tstFileName, 'a')
  tstFile.write("DEPTH_TRAVEL_DIST\n")
  for line in pointTravelDist:
    lineOut = "%8d" % line[0]
    for count in xrange(1, len(line)):
      lineOut += "%+9.4f " % line[count]
    noPlusLine = string.replace(lineOut, "+", " ")
    tstFile.write(noPlusLine)
    tstFile.write("\n")
  tstFile.write("END DEPTH_TRAVEL_DIST\n")
  tstFile.close()
  if volumePointDepths:
    tstD.dict['POINT_TRAVEL_DEPTH_REPORT'] = volumePointDepths
    tstFile = open(tstFileName, 'a')
    tstFile.write("POINT_TRAVEL_DEPTH_REPORT\n")
    for line in volumePointDepths:
      lineOut = "%8d" % line[0]
      for count in xrange(1, len(line)):
        lineOut += "%+9.4f " % line[count]
      noPlusLine = string.replace(lineOut, "+", " ")
      tstFile.write(noPlusLine)
      tstFile.write("\n")
    tstFile.write("END POINT_TRAVEL_DEPTH_REPORT\n")
    tstFile.close()
  #save tracebacks into tstData
  tracebackArray = []  # format is end, dist, list of starts
  tracebackKeys = traceback.keys()
  tracebackKeys.sort()
  for endkey in tracebackKeys:
    startList, end, dist = traceback[endkey]
    tbLine = [end[0], end[1], end[2], dist]
    for start in startList:
      tbLine.append(start[0])
      tbLine.append(start[1])
      tbLine.append(start[2])
    tracebackArray.append(tbLine)
  tstD.dict['TRACEBACK_LIST'] = tracebackArray
  #now write to file
  tstFile = open(tstFileName, 'a')
  tstFile.write("TRACEBACK_LIST\n")
  for line in tracebackArray:
    lineOut = " "
    for count in xrange(0, len(line)):
      lineOut += "%+9.4f " % line[count]
    noPlusLine = string.replace(lineOut, "+", " ")
    tstFile.write(noPlusLine)
    tstFile.write("\n")
  tstFile.write("END TRACEBACK_LIST\n")
  tstFile.close()
예제 #4
0
def tstTravelDepthRun(tstD, phiData, tstFileName="temp.tst"):
  if 'CONVEX_HULL_TRI_POINT_LIST' not in tstD.dict.keys():
    print "Run tstConvexHull.py on this tst data file first."
    sys.exit(1)
  #these sets are useful to construct
  convexHullPoints = set()
  for record in tstD.dict['CONVEX_HULL_TRI_POINT_LIST']:
    convexHullPoints.update(record[1:])
  gridD, mins, maxs = grid.makeTrimmedGridFromPhi(
      phiData, tstD.dict['POINT_XYZ'], convexHullPoints, 0.6, -2.0, -1.0)
  gridSize = 1.0/phiData.scale
  del phiData  # no longer needed in this function, so delete this reference
  #tstdebug.debugGridCountVals(gridD)
  #do the biggest disjoint set of tris/points stuff
  allPoints, allTris, cavPoints, cavTris = cavity.assumeNoCavities(
      tstD.dict['POINT_XYZ'], tstD.dict['TRIANGLE_POINT'],
      tstD.dict['POINT_NEIGHBOR'])
  convexTriTuples = geometry.cacheTriangle(
      tstD.dict['CONVEX_HULL_TRI_POINT_LIST'], tstD.dict['POINT_XYZ'])
  #grid encoding -1 = outside ch, 0 = between ch, ms, -2 = inside ms
  #this function marks cavities as interior
  #cavities now removed already
  #cavTriTuples = geometry.cacheTriangle( \
  #                tstD.dict['TRIANGLE_POINT'], tstD.dict['POINT_XYZ'], cavTris)
  #orstHelper.decideInside(gridD, cavTriTuples, cavPoints, \
  #               tstD.dict['POINT_TRIANGLE'], tstD.dict['POINT_XYZ'], \
  #               tstD.dict['TRIANGLE_POINT'], -2, -1)
  #-2 inside everything, -1 only valid to change
  #tstdebug.debugGridCountVals(gridD)
  #this marks the editable volume between the two surfaces
  orstHelper.decideInside(
      gridD, convexTriTuples, convexHullPoints,
      tstD.dict['CONVEX_HULL_POINT_TRI_LIST'], tstD.dict['POINT_XYZ'],
      tstD.dict['CONVEX_HULL_TRI_POINT_LIST'], 0, -1, 2)
  #0 inside convex hull, -1 outside (only valid to change), 2 = max tris
  #tstdebug.debugGridCountVals(gridD)
  #following lines make files that allow visual debugging in pymol
  #tstdebug.debugGrid(gridD, "debug.grid." + str(gridSize) + ".py")
  #tstdebug.debugGridNoBlue(gridD, "debug.grid.nb." + str(gridSize) + ".py")
  #tstdebug.debugGridJustGreen(gridD, "debug.grid.jg." + str(gridSize) + ".py")
  #now...
  #here's the (relatively simple) surface travel distance calculation finally
  #  assign following encoding -1 = outside ch, 0 = on border,
  #   pos ints = dist from border, -2 = far inside ms,
  #   other neg ints = -(dist)-3
  #whole algorithm wrapped into big function...
  extraEdges, surfaceEdgeBoxes = grid.findLongSurfEdges(
      tstD.dict['POINT_XYZ'], tstD.dict['POINT_NEIGHBOR'], gridSize, mins, maxs)
  volumePoints = False
  if 'POINT_TRAVEL_DEPTH_CHECK' in tstD.dict.keys():
    volumePoints = tstD.dict['POINT_TRAVEL_DEPTH_CHECK']
  pointTravelDist, traceback, volumePointDepths = \
      travelDistNoMesh.calcTravelDist(
          gridD, tstD.dict['POINT_XYZ'], gridSize, mins, maxs, allPoints,
          extraEdges, surfaceEdgeBoxes, tstFileName, volumePoints)
  #tstdebug.debugGridCountVals(gridD)
  #transform grid to actual travel distance
  maxTD = grid.finalizeGridTravelDist(gridD, gridSize)
  #more pymol debugging if desired
  #tstdebug.debugTravelGrid(
  #    gridD, "debug.travel.grid." + str(gridSize) + ".py", maximumTD)
  #tstdebug.debugTravelSurfGrid(
  #    gridD, "debug.travel.surf.grid." + str(gridSize) + ".py",
  #    extraEdges, mins, maxs, gridSize, maximumTD)
  #save data into tstD
  tstD.dict['DEPTH_TRAVEL_DIST'] = pointTravelDist
  #save tracebacks into tstD
  tracebackArray = []  # format is end, dist, list of starts
  tracebackKeys = traceback.keys()
  tracebackKeys.sort()
  for endkey in tracebackKeys:
    startList, end, dist = traceback[endkey]
    tbLine = [end[0], end[1], end[2], dist]
    for start in startList:
      tbLine.append(start[0])
      tbLine.append(start[1])
      tbLine.append(start[2])
    tracebackArray.append(tbLine)
  tstD.dict['TRACEBACK_LIST'] = tracebackArray
  phiDataOut = phi()
  phiDataOut.createFromGrid(
      gridD, gridSize, toplabel="travel depth", defaultValue=maxTD)
  return gridD, phiDataOut, volumePointDepths