def findStacking(set1, set2 = None):
"""
INPUT(set1, set2): scan the sets to find p- and t-stackings
INPUT(set1): scan the set to find self-stackings (p-, t-)
P-STACKING
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A V
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"""
DEBUG = 0
MAXDIST_TSTACK = 5.0 # centroids distance (T-stacking)Angstroms
MAXDIST_PSTACK = 4.2 # centroids distance (P-stacking) Angstroms
MAXDIST_PSTACK = MAXDIST_PSTACK**2
MAXDIST_TSTACK = MAXDIST_TSTACK**2
#MAXDIST = 5.0 # Angstroms
#MAXDIST = MAXDIST**2
PTOL = 29.9 # P-stacking plane angle tolerance (degr) TODO test values on a wide set!
TTOL = 14.9 # T-stacking plane angle tolerance (degr) TODO test values on a wide set!
PLANE_DIST_TSTACK = 2.5
t_accepted = []
p_accepted = []
if not set2:
set2 = set1
for g1 in set1.keys():
R1 = set1[g1]
for g2 in set2.keys():
if not g1 == g2: # this is for intramolecular stackings (set1 = set2)
R2 = set2[g2]
if not ([g1,g2] in p_accepted) and not ([g2,g1] in p_accepted):
if (not [g1,g2] in t_accepted) and not ([g2,g1] in t_accepted):
d = hf.quickdist(R1['centroid'], R2['centroid'])
if d <= MAXDIST_TSTACK:
#print "GOOD DIST: %2.3f" % sqrt(d),
pdist = abs(hf.dot( R1['normal'][0], (R1['centroid']-R2['centroid']) ))
pangle = abs(hf.vecAngle( R1['plane'], R2['plane']))
#print "DISTANCE: %2.2f <"% math.sqrt(d), math.sqrt(MAXDIST_TSTACK)
#print "PTOL", PTOL
#print "PDIST:", pdist
#print "PANGLE:", pangle
#print "======"
#print "PANGLE-180", pangle-180
#print abs(pangle-180)<=PTOL or (pangle-PTOL)<=0
#print "PAANGLE-180 < PTOL", abs(pangle-180)<=PTOL
#print "PANGLE-PTOL", pangle-PTOL
#print "PANGLE-PTOL < 0", (pangle-PTOL)<=0
#print "\n\n"
if d <= MAXDIST_PSTACK and ((abs(pangle-180)<=PTOL) or ((pangle-PTOL)<=0)):
p_accepted.append([ g1, g2])
if DEBUG:
print " ==> P-stacking",
print "%s--%s plane angle: %2.1f | pdist: %2.2f\n\n" % (g1, g2, pangle, pdist),
elif (( abs(pangle-90) <= TTOL) or ( abs(pangle-270)<=TTOL) ) and pdist < PLANE_DIST_TSTACK:
t_accepted.append([ g1, g2])
print "XXX"
if DEBUG:
print "== > T-stacking",
print "%s--%s plane angle: %2.1f " % (g1, g2, pangle),
if ( abs(pangle-90) <= TTOL):
print "ANGLE:",abs(pangle-90), "<", TTOL
if ( abs(pangle-270)<=TTOL):
print "ANGLE:", abs(pangle-270), "<", TTOL
print "PLANE:",pdist, "<", PLANE_DIST_TSTACK
return p_accepted, t_accepted
