def iterate(self):
if (self.Niter > 0): # need to build PDB object from the last PDB file
iter_name = self.root + str(self.Niter) + ".pdb"
t1 = time.time()
self.pdb = PDB(iter_name, method=self.method)
self.nmode = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor) - 1
self.time_nm += (time.time() - t1)
self.n1 = self.nmodes + 1
score = []
candidates = []
for kk in range(self.nmode_init - self.nmodes):
self.modes = flex.int(range(self.nmodes)) + 7
self.modes.append(kk + 7 + self.nmodes)
self.starting_simplex = []
cand = flex.double(self.n1, 0)
for ii in range(self.n1):
self.starting_simplex.append(
flex.double(self.orth(ii, self.n1)) * self.step_size +
cand)
self.starting_simplex.append(cand)
self.optimizer = simplex.simplex_opt(dimension=self.n1,
matrix=self.starting_simplex,
evaluator=self,
monitor_cycle=4,
tolerance=1e-1)
self.x = self.optimizer.get_solution()
candidates.append(self.x.deep_copy())
score.append(self.optimizer.get_score())
minscore = min(score[0:self.topn])
print self.Niter, minscore, self.counter
if ((self.Niter % self.optNum) > 1):
self.stopCheck(minscore)
self.updateScore(minscore)
minvec = candidates[score.index(minscore)]
new_coord = flex.vec3_double(self.pdb.NMPerturb(self.modes, minvec))
self.Niter = self.Niter + 1
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb.writePDB(new_coord, iter_name)
if (self.Niter % self.optNum == 0):
processed_pdb, pdb_inp = self.pdb_processor.process_pdb_files(
pdb_file_names=[iter_name])
new_coord = geo_opt(processed_pdb, self.log)
self.pdb.writePDB(new_coord, iter_name)
if (not self.stop):
# if(self.Niter < 50):
self.iterate()
def __init__(self, start_pdb, target_pr, ntotal, nmodes, max_rmsd,
backbone_scale, prefix):
self.counter = 0
self.nmode_init = ntotal
self.nmodes = nmodes
self.topn = 10
self.Niter = 0
self.modes = flex.int(range(self.nmode_init)) + 7
self.cutoff = 10
self.weighted = True
##### for histogram ##
r, self.expt = self.readPr(target_pr)
self.expt2 = flex.pow(self.expt, 2.0)
#print list(self.expt)
start_name = start_pdb
self.pdb = PDB(start_name)
self.natom = self.pdb.natm
self.scale_factor = backbone_scale
self.pdb.Hessian = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
self.root = prefix
self.dMax = max(r)
self.n_slot = r.size()
self.scale = 0
self.drmsd = max_rmsd
self.Rmax2 = self.natom * (self.drmsd)**2.0
self.step_size = sqrt(self.Rmax2 / self.nmodes) * 2.0
self.new_indx = flex.int(range(self.natom))
self.stop = False
self.minscore = 1e20
self.minDev = 0 #minimum deviations of refined structures, compared to refined structure from the previous step
self.optNum = 20 #number of iterations between geometry optimization
self.iterate()
def iterate(self):
self.n1 = self.nmodes
if (self.Niter > 0): # need to build PDB object from the last PDB file
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb = PDB(iter_name)
self.pdb.Hessian = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
# Generate random normal modes
self.modes = flex.int(range(self.nmodes - 1)) + 7
self.modes.append(
int(random.random() * (self.nmode_init - self.nmodes)) + 7 +
self.nmodes)
self.scale = 0
candidates = []
score = []
for kk in range(self.topn * 10):
if (kk == 0):
vec = flex.random_double(self.nmodes) * 0
else:
vec = (flex.random_double(self.nmodes) -
0.5) * 2 * self.step_size
result = self.target(vec)
insert = 0
for ii in range(len(score)):
if (score[ii] > result):
score.insert(ii, result)
candidates.insert(ii, vec)
insert = 1
break
if (insert == 0):
score.append(result)
candidates.append(vec)
for kk in range(self.topn):
self.starting_simplex = []
cand = candidates[kk]
for ii in range(self.n1):
self.starting_simplex.append(
flex.double(self.orth(ii, self.n1)) * self.step_size +
cand)
self.starting_simplex.append(cand)
self.optimizer = simplex.simplex_opt(dimension=self.n1,
matrix=self.starting_simplex,
evaluator=self,
tolerance=1e-8)
self.x = self.optimizer.get_solution()
candidates[kk] = self.x.deep_copy()
score[kk] = self.optimizer.get_score()
minscore = min(score[0:self.topn])
if ((self.Niter % self.optNum) > 1):
self.stopCheck(minscore)
self.updateScore(minscore)
minvec = candidates[score.index(minscore)]
new_coord = flex.vec3_double(self.pdb.NMPerturb(self.modes, minvec))
self.Niter = self.Niter + 1
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb.writePDB(new_coord, iter_name)
if (self.Niter % self.optNum == 0):
geo_opt(iter_name, iter_name)
if (not self.stop):
# if(self.Niter < 100):
self.iterate()
class nmref(object):
def __init__(self, start_pdb, target_pr, ntotal, nmodes, max_rmsd,
backbone_scale, prefix):
self.counter = 0
self.nmode_init = ntotal
self.nmodes = nmodes
self.topn = 10
self.Niter = 0
self.modes = flex.int(range(self.nmode_init)) + 7
self.cutoff = 10
self.weighted = True
##### for histogram ##
r, self.expt = self.readPr(target_pr)
self.expt2 = flex.pow(self.expt, 2.0)
#print list(self.expt)
start_name = start_pdb
self.pdb = PDB(start_name)
self.natom = self.pdb.natm
self.scale_factor = backbone_scale
self.pdb.Hessian = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
self.root = prefix
self.dMax = max(r)
self.n_slot = r.size()
self.scale = 0
self.drmsd = max_rmsd
self.Rmax2 = self.natom * (self.drmsd)**2.0
self.step_size = sqrt(self.Rmax2 / self.nmodes) * 2.0
self.new_indx = flex.int(range(self.natom))
self.stop = False
self.minscore = 1e20
self.minDev = 0 #minimum deviations of refined structures, compared to refined structure from the previous step
self.optNum = 20 #number of iterations between geometry optimization
self.iterate()
def iterate(self):
self.n1 = self.nmodes
if (self.Niter > 0): # need to build PDB object from the last PDB file
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb = PDB(iter_name)
self.pdb.Hessian = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
# Generate random normal modes
self.modes = flex.int(range(self.nmodes - 1)) + 7
self.modes.append(
int(random.random() * (self.nmode_init - self.nmodes)) + 7 +
self.nmodes)
self.scale = 0
candidates = []
score = []
for kk in range(self.topn * 10):
if (kk == 0):
vec = flex.random_double(self.nmodes) * 0
else:
vec = (flex.random_double(self.nmodes) -
0.5) * 2 * self.step_size
result = self.target(vec)
insert = 0
for ii in range(len(score)):
if (score[ii] > result):
score.insert(ii, result)
candidates.insert(ii, vec)
insert = 1
break
if (insert == 0):
score.append(result)
candidates.append(vec)
for kk in range(self.topn):
self.starting_simplex = []
cand = candidates[kk]
for ii in range(self.n1):
self.starting_simplex.append(
flex.double(self.orth(ii, self.n1)) * self.step_size +
cand)
self.starting_simplex.append(cand)
self.optimizer = simplex.simplex_opt(dimension=self.n1,
matrix=self.starting_simplex,
evaluator=self,
tolerance=1e-8)
self.x = self.optimizer.get_solution()
candidates[kk] = self.x.deep_copy()
score[kk] = self.optimizer.get_score()
minscore = min(score[0:self.topn])
if ((self.Niter % self.optNum) > 1):
self.stopCheck(minscore)
self.updateScore(minscore)
minvec = candidates[score.index(minscore)]
new_coord = flex.vec3_double(self.pdb.NMPerturb(self.modes, minvec))
self.Niter = self.Niter + 1
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb.writePDB(new_coord, iter_name)
if (self.Niter % self.optNum == 0):
geo_opt(iter_name, iter_name)
if (not self.stop):
# if(self.Niter < 100):
self.iterate()
def readPr(self, filename):
r = flex.double()
pr = flex.double()
file = open(filename, 'r')
total = 0.0
for line in file:
keys = line.split()
r.append(float(keys[0]))
pr.append(float(keys[1]))
total += float(keys[1])
return r, pr / total
def updateScore(self, minscore):
if ((self.Niter % self.optNum) == 0):
self.minscore = minscore
elif (minscore < self.minscore):
self.minDev += (self.minscore - minscore)
self.minscore = minscore
def stopCheck(self, minscore):
print self.minscore, minscore, self.minDev, self.counter
if (self.minscore < minscore):
self.stop = True
# if(minscore < (self.minDev*5.0)):
if (self.minscore - minscore < (self.minDev * 0.01)):
self.stop = True
def orth(self, indx, n):
vec = [0] * n
vec[indx] = 1
return vec
def target(self, vector):
self.counter += 1
result = 0
length = flex.sum(flex.pow(vector, 2))
if (length > self.Rmax2):
result = 100000000000000
else:
new_coord = self.pdb.NMPerturb(self.modes, vector)
self.pdb.model.updateDistArray(flex.vec3_double(new_coord))
dist_array = self.pdb.model.getDistArray()
new_pr = self.pdb.model.Histogram(dist_array, self.dMax,
self.n_slot)
if (self.weighted):
if (self.scale == 0):
self.scale = float(flex.mean(
flex.abs(self.expt - new_pr))) / float(
flex.mean(self.expt))
self.scale2 = self.scale * self.scale
result = flex.pow((self.expt - new_pr), 2.0)
result = flex.sum(
flex.exp(-self.scale2 * self.expt2 / (result + 10 - 12)) *
result)
else:
result = flex.sum(flex.pow((self.expt - new_pr), 2.0))
result = result * 100
return result
def __init__(self,
start_pdb,
target_I,
ntotal,
nmodes,
max_rmsd,
backbone_scale,
prefix,
weight='i',
method='rtb',
log='tmp.log'):
self.counter = 0
self.nmode_init = ntotal
self.nmodes = 3 #nmodes
self.method = method
self.topn = 3
self.Niter = 0
self.modes = flex.int(range(self.nmode_init)) + 7
self.cutoff = 12
self.weighted = True
self.log = open(log, 'w')
pdb_inp = pdb.input(file_name=start_pdb)
crystal_symmetry = pdb_inp.xray_structure_simple().\
cubic_unit_cell_around_centered_scatterers(
buffer_size = 10).crystal_symmetry()
# uc=cctbx.uctbx.unit_cell("300,300,300,90,90,90")
# crystal_symmetry=cctbx.crystal.symmetry(uc, 'P1')
self.pdb_processor = process_pdb_file_srv(
crystal_symmetry=crystal_symmetry)
self.expt = saxs_read_write.read_standard_ascii_qis(target_I)
self.q = self.expt.q
self.expt_I = self.expt.i
self.expt_s = self.expt.s
if (self.q.size() > 50):
self.q = self.interpolation(self.q, n_pts=50)
self.expt_I = flex.linear_interpolation(self.expt.q, self.expt.i,
self.q)
self.expt_s = flex.linear_interpolation(self.expt.q, self.expt.s,
self.q)
if (weight == 'i'):
self.expt_s = self.expt_I
self.time_nm = 0
self.time_she = 0
start_name = start_pdb
self.pdb = PDB(start_name, method=self.method)
self.she_engine = she.she(start_name, self.q)
self.natom = self.pdb.natm
self.scale_factor = backbone_scale
time1 = time.time()
self.nmode = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
self.time_nm += (time.time() - time1)
self.root = prefix
self.drmsd = max_rmsd
self.Rmax2 = self.natom * (self.drmsd)**2.0
self.step_size = sqrt(self.Rmax2 / self.nmodes) * 5.0
self.new_indx = flex.int(range(self.natom))
self.stop = False
self.minscore = 1e20
self.minDev = 0 #minimum deviations of refined structures, compared to refined structure from the previous step
self.optNum = 10 #number of iterations between geometry optimization
self.iterate()
self.log.close()
print "time used for NM : %d" % self.time_nm
print "time used for she: %d" % self.time_she
class nmref(object):
def __init__(self,
start_pdb,
target_I,
ntotal,
nmodes,
max_rmsd,
backbone_scale,
prefix,
weight='i',
method='rtb',
log='tmp.log'):
self.counter = 0
self.nmode_init = ntotal
self.nmodes = 3 #nmodes
self.method = method
self.topn = 3
self.Niter = 0
self.modes = flex.int(range(self.nmode_init)) + 7
self.cutoff = 12
self.weighted = True
self.log = open(log, 'w')
pdb_inp = pdb.input(file_name=start_pdb)
crystal_symmetry = pdb_inp.xray_structure_simple().\
cubic_unit_cell_around_centered_scatterers(
buffer_size = 10).crystal_symmetry()
# uc=cctbx.uctbx.unit_cell("300,300,300,90,90,90")
# crystal_symmetry=cctbx.crystal.symmetry(uc, 'P1')
self.pdb_processor = process_pdb_file_srv(
crystal_symmetry=crystal_symmetry)
self.expt = saxs_read_write.read_standard_ascii_qis(target_I)
self.q = self.expt.q
self.expt_I = self.expt.i
self.expt_s = self.expt.s
if (self.q.size() > 50):
self.q = self.interpolation(self.q, n_pts=50)
self.expt_I = flex.linear_interpolation(self.expt.q, self.expt.i,
self.q)
self.expt_s = flex.linear_interpolation(self.expt.q, self.expt.s,
self.q)
if (weight == 'i'):
self.expt_s = self.expt_I
self.time_nm = 0
self.time_she = 0
start_name = start_pdb
self.pdb = PDB(start_name, method=self.method)
self.she_engine = she.she(start_name, self.q)
self.natom = self.pdb.natm
self.scale_factor = backbone_scale
time1 = time.time()
self.nmode = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor)
self.time_nm += (time.time() - time1)
self.root = prefix
self.drmsd = max_rmsd
self.Rmax2 = self.natom * (self.drmsd)**2.0
self.step_size = sqrt(self.Rmax2 / self.nmodes) * 5.0
self.new_indx = flex.int(range(self.natom))
self.stop = False
self.minscore = 1e20
self.minDev = 0 #minimum deviations of refined structures, compared to refined structure from the previous step
self.optNum = 10 #number of iterations between geometry optimization
self.iterate()
self.log.close()
print "time used for NM : %d" % self.time_nm
print "time used for she: %d" % self.time_she
def interpolation(self, q_array, n_pts=100):
qmin = q_array[0]
qmax = q_array[-1]
q_array = flex.double(
range(n_pts)) / float(n_pts) * (qmax - qmin) + qmin
return q_array
def iterate(self):
if (self.Niter > 0): # need to build PDB object from the last PDB file
iter_name = self.root + str(self.Niter) + ".pdb"
t1 = time.time()
self.pdb = PDB(iter_name, method=self.method)
self.nmode = self.pdb.Hessian(self.cutoff, self.nmode_init,
self.scale_factor) - 1
self.time_nm += (time.time() - t1)
self.n1 = self.nmodes + 1
score = []
candidates = []
for kk in range(self.nmode_init - self.nmodes):
self.modes = flex.int(range(self.nmodes)) + 7
self.modes.append(kk + 7 + self.nmodes)
self.starting_simplex = []
cand = flex.double(self.n1, 0)
for ii in range(self.n1):
self.starting_simplex.append(
flex.double(self.orth(ii, self.n1)) * self.step_size +
cand)
self.starting_simplex.append(cand)
self.optimizer = simplex.simplex_opt(dimension=self.n1,
matrix=self.starting_simplex,
evaluator=self,
monitor_cycle=4,
tolerance=1e-1)
self.x = self.optimizer.get_solution()
candidates.append(self.x.deep_copy())
score.append(self.optimizer.get_score())
minscore = min(score[0:self.topn])
print self.Niter, minscore, self.counter
if ((self.Niter % self.optNum) > 1):
self.stopCheck(minscore)
self.updateScore(minscore)
minvec = candidates[score.index(minscore)]
new_coord = flex.vec3_double(self.pdb.NMPerturb(self.modes, minvec))
self.Niter = self.Niter + 1
iter_name = self.root + str(self.Niter) + ".pdb"
self.pdb.writePDB(new_coord, iter_name)
if (self.Niter % self.optNum == 0):
processed_pdb, pdb_inp = self.pdb_processor.process_pdb_files(
pdb_file_names=[iter_name])
new_coord = geo_opt(processed_pdb, self.log)
self.pdb.writePDB(new_coord, iter_name)
if (not self.stop):
# if(self.Niter < 50):
self.iterate()
def updateScore(self, minscore):
if ((self.Niter % self.optNum) == 0):
self.minscore = minscore
elif (minscore < self.minscore):
self.minDev = self.minscore - minscore
self.minscore = minscore
def stopCheck(self, minscore):
print self.minscore, minscore, self.minDev
if (self.minscore < minscore):
self.stop = True
# if(minscore < (self.minDev*5.0)):
if (self.minscore - minscore < (self.minDev * 0.01)):
self.stop = True
def orth(self, indx, n):
vec = [0] * n
vec[indx] = 1
return vec
def target(self, vector):
self.counter += 1
result = 0
length = flex.sum(flex.pow(vector, 2))
if (length > self.Rmax2):
result = 1e30
else:
new_coord = self.pdb.NMPerturb(self.modes, vector)
t1 = time.time()
self.she_engine.engine.update_coord(flex.vec3_double(new_coord),
self.new_indx)
new_I = self.she_engine.engine.I()
self.time_she += (time.time() - t1)
var = self.expt_s
s, o = she.linear_fit(new_I, self.expt_I, var)
result = flex.sum(
flex.pow2((self.expt_I - (s * new_I + o)) / self.expt_s))
return result