def tstTravelSurfInsideMesh(tstFileName, phiFileName, threshold="auto"):
'''calculates the burial depth'''
print "reading in tst and phi files"
tstD = tstdata.tstData(
tstFileName,
necessaryKeys=tstdata.tstData.necessaryKeysForMesh + ['PDB_RECORD'])
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:])
maxPhi = phiData.getMaxValues()
if threshold == "auto" and maxPhi == 1.0:
threshold = 0.6
if threshold == "auto" and maxPhi == 10.0:
threshold = 6.0
gridD, mins, maxs = grid.makeTrimmedGridFromPhi(
phiData, tstD.dict['POINT_XYZ'], convexHullPoints, threshold, 0, -2, 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 is where code is mesh-specific
print "setting up mesh data structure"
meshData = mesh.mesh(
gridD, tstD.dict['POINT_XYZ'], tstD.dict['POINT_NEIGHBOR'],
gridSize, -2, 0, "X") # no between
print "calculating burial depth"
meshData.calculateTravelDistance("travelin", [3], [1])
gridTravelInDepth = meshData.getGridTravelDistance(gridD, "travelin")
#tstdebug.debugGridCountVals(gridTravelInDepth)
print "writing phi file output"
phiDataOut = phi()
phiDataOut.createFromGrid(
gridTravelInDepth, gridSize, toplabel="travel depth surf-in")
phiDataOut.write(tstFileName+".mesh.travel.in.phi")
print "writing pdb file output"
pdbD = pdb.pdbData()
for line in tstD.dict['PDB_RECORD']:
pdbD.processLine(line)
atomTravelInDepths = grid.assignAtomDepths(
gridTravelInDepth, 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+".mesh.travelin.pdb")
#also add record to tstD
atomTIDRecord = []
for index, atomTID in enumerate(atomTravelInDepths):
atomTIDRecord.append([index + 1, atomTID])
print "updating tst file"
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()
print "burial depth done"
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()
