def main(
self,
jobid,
lines,
atoms_hessian=['CA'],
frames=50,
cutoff_distance=10.,
path_html=None,
path_python=None,
verbose=False,
paralleldir='',
chains=None,
winsize=1,
pre_perturbation_plot=True,
polyhedron=None,
):
import goodvibes_core
##
## parse pdb
##
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(
d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(
l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N,
matrix_distances,
d_coordinates,
float(cutoff_distance),
l_coordinates,
verbose=verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_combined_nonperturbed = goodvibes_core.eigenv_calccomb(
matrix_hessian, jobid, verbose)
##
## visualize eigenvectors
##
goodvibes_core.morph(eigenvectors_nonperturbed, frames, chains,
d_coordinates, jobid, d_primary)
##
## do plots prior to perturbation
##
if pre_perturbation_plot == True:
goodvibes_core.pre_perturbation_plot(
jobid,
cutoff_distance,
chains,
d_secondary,
eigenvectors_nonperturbed,
eigenvectors_combined_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
datadic = goodvibes_core.datadic_return(N)
d_vertices = {
'tetrahedron': 4,
'hexahedron': 8,
'octahedron': 6,
'icosahedron': 12,
}
##
## loop over remres1
##
for remres1 in range((winsize - 1) / 2,
N - winsize - (winsize - 1) / 2):
resrange1 = range(remres1 - (winsize - 1) / 2,
remres1 + (winsize - 1) / 2 + 1)
l_c1 = []
for res1 in resrange1:
c1 = l_coordinates[res1]
l_c1 += goodvibes_core.platonicsolid(c1, polyhedron=polyhedron)
## continue the remres1 loop if another processor is running calculations for that value of remres1
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
datadic, Continue = goodvibes_core.multiple_cpus_read(
datadic, filename, remres1)
if Continue == True:
continue
##
## loop over remres2
##
for remres2 in range(remres1 + 2 * (winsize - 1) / 2 + 1,
N - (winsize - 1) / 2):
print remres1, remres2
resrange2 = range(remres2 - (winsize - 1) / 2,
remres2 + (winsize - 1) / 2 + 1)
l_c2 = []
for res2 in resrange2:
c2 = l_coordinates[res2]
l_c2 += goodvibes_core.platonicsolid(c2,
polyhedron=polyhedron)
l_add = []
n_vertices = d_vertices[polyhedron]
for i in range(n_vertices * (2 * winsize)):
l_add += [N + i]
l_coordinates_perturbed = l_coordinates + l_c1 + l_c2
matrix_hessian_perturbed = self.hessian_calculation(
N,
matrix_distances,
d_coordinates,
float(cutoff_distance),
l_coordinates_perturbed,
verbose=verbose,
)
(eigenvectors_perturbed, eigenvalues_perturbed,
eigenvectors_perturbed_combined
) = goodvibes_core.eigenv_calccomb(matrix_hessian_perturbed,
jobid, verbose)
(overlaps_single, max_overlaps_single,
perturbed_modes_of_max_overlap_single,
delta_perturbed_eigenvalues_of_max_overlap
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
l_add=l_add)
(overlaps_combined, max_overlaps_combined,
perturbed_modes_of_max_overlap_combined
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
l_add=l_add,
)[:-1]
print overlaps_single[6]
## ## do vmd of perturbed structure
## self.morph(eigenvectors, frames, biomolecule, d_coordinates, atoms_hessian, cluster, matrix_hessian, jobid+'-'+str(xvalue)+'-'+str(yvalue), cutoff_distance)
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6, 12):
datadic[key]['data'][mode][remres1][
remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][
remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][
remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][
remres1] = overlaps_combined[-1]
## write data to txt files in case of crash during loop over residues/clusters
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
goodvibes_core.multiple_cpus_write(datadic, filename, remres1)
##
## do plots for perturbation results
##
if verbose == True:
print 'generating plots'
goodvibes_core.post_perturbation_plot(
datadic,
jobid,
chains,
cutoff_distance,
d_hessian,
N,
d_secondary,
d_coordinates,
winsize=winsize,
)
return
def main(
self, jobid, lines, atoms_hessian = ['CA'], frames = 50,
cutoff_distance = 10.,
path_python = None, verbose = False, paralleldir = '',
biomolecule = None, chains = [], model = None,
):
'''
Use first model if no model specified by user.
chain(s): Y, biomolecule: Y; parse chains specified by user and apply transformation
chain(s): Y, biomolecule: N; parse chains specified by user but don't apply transformation
chain(s): N, biomolecule: Y; parse chains of biomolecule and apply transformation
chain(s): N, biomolecule: N; parse chains of first biomolecule and apply transformation
'''
import os, Numeric, goodvibes_core
results = []
## parse pdb
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
## assume multimeric biological unit if chains not specified by user
if chains == []:
chains = d_coordinates['chains'].keys()
chains.sort()
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N, d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates, verbose = verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_comb_nonperturbed, = goodvibes_core.eigenv_calccomb(
matrix_hessian, jobid, verbose,
)
##
## visualize eigenvectors
##
goodvibes_core.morph(
eigenvectors_nonperturbed, frames, chains, d_coordinates,
jobid, d_primary,
)
##
## do plots prior to perturbation
##
## goodvibes_core.pre_perturbation_plot(
## jobid,cutoff_distance,chains,d_secondary,
## eigenvectors_nonperturbed,eigenvectors_comb_nonperturbed,
## )
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
datadic = goodvibes_core.datadic_return(N)
prefix = 'wt'
suffix = 'vmd'
goodvibes_core.overlap2structure(
eigenvectors_nonperturbed, eigenvectors_nonperturbed,
d_coordinates,[],d_hessian,l_coordinates,prefix,suffix,
)
stop
################################################################################
## plotdata calculation section ##
################################################################################
## loop over remres1
for remres1 in range(N):
print remres1
## continue the remres1 loop if another processor is running calculations for that value of remres1
filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
datadic, Continue = goodvibes_core.multiple_cpus_read(datadic,filename,remres1)
if Continue == True and remres1 not in [20,21,141,19,22,140,142,]:
continue
## loop over remres2
for remres2 in range(remres1+1,N):
if remres2 not in [20,21,141,19,22,140,142,]:
continue
print remres1, remres2
l_rem = [remres1,remres2]
l_coordinates_perturbed = l_coordinates[:remres1]+l_coordinates[remres1+1:remres2]+l_coordinates[remres2+1:]
matrix_hessian_perturbed = self.hessian_calculation(
N-2, d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates_perturbed, verbose = verbose,
)
(
eigenvectors_perturbed, eigenvalues_perturbed, eigenvectors_perturbed_combined,
) = goodvibes_core.eigenv_calccomb(
matrix_hessian_perturbed, jobid, verbose
)
eigenvectors_nonperturbed_aligned, eigenvectors_perturbed_aligned = goodvibes_core.align_vectors_of_different_length(eigenvectors_nonperturbed, eigenvectors_perturbed, l_rem = l_rem)
eigenvectors_nonperturbed_aligned, eigenvectors_perturbed_combined_aligned = goodvibes_core.align_vectors_of_different_length(eigenvectors_nonperturbed, eigenvectors_perturbed_combined, l_rem = l_rem)
(
overlaps_single, max_overlaps_single, perturbed_modes_of_max_overlap_single, delta_perturbed_eigenvalues_of_max_overlap,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_aligned, eigenvectors_nonperturbed_aligned, eigenvalues_perturbed, eigenvalues_nonperturbed,
)
(
overlaps_combined, max_overlaps_combined, perturbed_modes_of_max_overlap_combined,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined_aligned, eigenvectors_nonperturbed_aligned, eigenvalues_perturbed, eigenvalues_nonperturbed,
)[:-1]
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6,12):
datadic[key]['data'][mode][remres1][remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][remres1] = overlaps_combined[-1]
print overlaps_single[6]
prefix = '%s' %(jobid)
suffix = '%s_%s' %(remres1+1, remres2+1)
goodvibes_core.overlap2structure(
eigenvectors_nonperturbed, eigenvectors_perturbed,
d_coordinates,l_rem,d_hessian,l_coordinates,prefix,suffix,
)
prefix = '%s' %(jobid)
suffix = '%s_%s' %(remres1+1, remres2+1)
goodvibes_core.vmdarrow(
eigenvectors_perturbed,d_hessian,
prefix,suffix,l_rem=l_rem,
)
if overlaps_single[6] > 0.9:
print overlaps_single[6]
print remres1+1, remres2+1
## stop
## ##
## ## write data to txt files in case of crash during loop over residues/clusters
## ##
## filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
## goodvibes_core.multiple_cpus_write(datadic,filename,remres1)
## ##
## ## do plots for perturbation results
## ##
## if verbose == True:
## print 'generating plots'
## goodvibes_core.post_perturbation_plot(
## datadic, jobid, chains, cutoff_distance, d_hessian, N, d_secondary, d_coordinates,
## )
return
def main(
self, jobid, lines, atoms_hessian = ['CA'], frames = 50,
cutoff_distance = 10.,
path_html = None, path_python = None, verbose = False, paralleldir = '',
chains = None,
):
import goodvibes_core
##
## parse pdb
##
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N, d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates, verbose = verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_combined_nonperturbed = goodvibes_core.eigenv_calccomb(matrix_hessian, jobid, verbose)
##
## visualize eigenvectors
##
goodvibes_core.morph(eigenvectors_nonperturbed, frames, chains, d_coordinates, jobid, d_primary)
##
## do plots prior to perturbation
##
goodvibes_core.pre_perturbation_plot(
jobid,cutoff_distance,chains,d_secondary,
eigenvectors_nonperturbed,eigenvectors_combined_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
datadic = goodvibes_core.datadic_return(N)
##
## loop over remres1
##
for remres1 in range(N-1):
## continue the remres1 loop if another processor is running calculations for that value of remres1
filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
datadic, Continue = goodvibes_core.multiple_cpus_read(datadic,filename,remres1)
if Continue == True:
continue
##
## loop over remres2
##
for remres2 in range(remres1+1,N):
print remres1, remres2
l_mod = [remres1,remres2]
##
## calculate hessian matrix
##
matrix_hessian_perturbed = self.hessian_calculation(
N, d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates, verbose = verbose, l_mod = l_mod,
)
##
## diagonalize hessian matrix and calculate eigenvectors
##
(
eigenvectors_perturbed, eigenvalues_perturbed, eigenvectors_perturbed_combined
) = goodvibes_core.eigenv_calccomb(
matrix_hessian_perturbed, jobid, verbose
)
##
## calculate overlap between eigenvectors
##
(
overlaps_single, max_overlaps_single, perturbed_modes_of_max_overlap_single, delta_perturbed_eigenvalues_of_max_overlap
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed, eigenvectors_nonperturbed, eigenvalues_perturbed, eigenvalues_nonperturbed,
)
(
overlaps_combined, max_overlaps_combined, perturbed_modes_of_max_overlap_combined
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined, eigenvectors_nonperturbed, eigenvalues_perturbed, eigenvalues_nonperturbed,
)[:-1]
print overlaps_single[6]
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6,12):
datadic[key]['data'][mode][remres1][remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][remres1] = overlaps_combined[-1]
## write data to txt files in case of crash during loop over residues/clusters
filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
goodvibes_core.multiple_cpus_write(datadic,filename,remres1)
##
## do plots for perturbation results
##
if verbose == True:
print 'generating plots'
goodvibes_core.post_perturbation_plot(
datadic, jobid, chains, cutoff_distance, d_hessian, N, d_secondary, d_coordinates,
)
return
def main(
self,
jobid,
lines,
atoms_hessian=['CA'],
frames=50,
cutoff_distance=10.,
path_html=None,
path_python=None,
verbose=False,
paralleldir='',
chains=None,
):
import goodvibes_core
##
## parse pdb
##
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(
d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(
l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N,
d_coordinates,
chains,
atoms_hessian,
float(cutoff_distance),
d_secondary,
matrix_distances,
l_coordinates,
verbose=verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_combined_nonperturbed = goodvibes_core.eigenv_calccomb(
matrix_hessian, jobid, verbose)
##
## visualize eigenvectors
##
goodvibes_core.morph(eigenvectors_nonperturbed, frames, chains,
d_coordinates, jobid, d_primary)
##
## do plots prior to perturbation
##
goodvibes_core.pre_perturbation_plot(
jobid,
cutoff_distance,
chains,
d_secondary,
eigenvectors_nonperturbed,
eigenvectors_combined_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
datadic = goodvibes_core.datadic_return(N)
##
## loop over remres1
##
for remres1 in range(N - 1):
## continue the remres1 loop if another processor is running calculations for that value of remres1
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
datadic, Continue = goodvibes_core.multiple_cpus_read(
datadic, filename, remres1)
if Continue == True:
continue
##
## loop over remres2
##
for remres2 in range(remres1 + 1, N):
print remres1, remres2
l_mod = [remres1, remres2]
##
## calculate hessian matrix
##
matrix_hessian_perturbed = self.hessian_calculation(
N,
d_coordinates,
chains,
atoms_hessian,
float(cutoff_distance),
d_secondary,
matrix_distances,
l_coordinates,
verbose=verbose,
l_mod=l_mod,
)
##
## diagonalize hessian matrix and calculate eigenvectors
##
(eigenvectors_perturbed, eigenvalues_perturbed,
eigenvectors_perturbed_combined
) = goodvibes_core.eigenv_calccomb(matrix_hessian_perturbed,
jobid, verbose)
##
## calculate overlap between eigenvectors
##
(overlaps_single, max_overlaps_single,
perturbed_modes_of_max_overlap_single,
delta_perturbed_eigenvalues_of_max_overlap
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
)
(overlaps_combined, max_overlaps_combined,
perturbed_modes_of_max_overlap_combined
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
)[:-1]
print overlaps_single[6]
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6, 12):
datadic[key]['data'][mode][remres1][
remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][
remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][
remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][
remres1] = overlaps_combined[-1]
## write data to txt files in case of crash during loop over residues/clusters
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
goodvibes_core.multiple_cpus_write(datadic, filename, remres1)
##
## do plots for perturbation results
##
if verbose == True:
print 'generating plots'
goodvibes_core.post_perturbation_plot(
datadic,
jobid,
chains,
cutoff_distance,
d_hessian,
N,
d_secondary,
d_coordinates,
)
return
def main(
self,
jobid,
lines,
atoms_hessian=['CA'],
frames=50,
cutoff_distance=10.,
path_python=None,
verbose=False,
paralleldir='',
biomolecule=None,
chains=[],
model=None,
winsize=1,
pre_perturbation_plot=True,
):
'''
Use first model if no model specified by user.
chain(s): Y, biomolecule: Y; parse chains specified by user and apply transformation
chain(s): Y, biomolecule: N; parse chains specified by user but don't apply transformation
chain(s): N, biomolecule: Y; parse chains of biomolecule and apply transformation
chain(s): N, biomolecule: N; parse chains of first biomolecule and apply transformation
'''
import os, Numeric, goodvibes_core
results = []
## parse pdb
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
## assume multimeric biological unit if chains not specified by user
if chains == []:
chains = d_coordinates['chains'].keys()
chains.sort()
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(
d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(
l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N,
d_coordinates,
chains,
atoms_hessian,
float(cutoff_distance),
d_secondary,
matrix_distances,
l_coordinates,
verbose=verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_comb_nonperturbed, = goodvibes_core.eigenv_calccomb(
matrix_hessian,
jobid,
verbose,
)
##
## visualize eigenvectors
##
goodvibes_core.morph(
eigenvectors_nonperturbed,
frames,
chains,
d_coordinates,
jobid,
d_primary,
)
##
## do plots prior to perturbation
##
if pre_perturbation_plot == True:
goodvibes_core.pre_perturbation_plot(
jobid,
cutoff_distance,
chains,
d_secondary,
eigenvectors_nonperturbed,
eigenvectors_comb_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
range2 = [
0,
4,
8,
16,
]
datadic = goodvibes_core.datadic_return(
N,
range2=range2,
)
##
## loop over remres1
##
for remres1 in range(N):
##
## continue the remres1 loop if another processor is running calculations for that value of remres1
##
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
datadic, Continue = goodvibes_core.multiple_cpus_read(
datadic, filename, remres1)
if Continue == True:
continue
##
## loop over remres2
##
for remres2 in range2:
sphere_radius = remres2
sq_sphere_radius = sphere_radius**2
print remres1, sphere_radius
l_rem = []
for res in range(len(matrix_distances[remres1])):
if matrix_distances[remres1][res] < sq_sphere_radius:
l_rem += [res]
l_rem.sort()
##
## remove selected alpha carbon atoms!!!
##
l_coordinates_perturbed = []
for res in range(len(l_coordinates)):
if res not in l_rem:
l_coordinates_perturbed += [l_coordinates[res]]
matrix_hessian_perturbed = self.hessian_calculation(
N - len(l_rem),
d_coordinates,
chains,
atoms_hessian,
float(cutoff_distance),
d_secondary,
matrix_distances,
l_coordinates_perturbed,
verbose=verbose,
)
(
eigenvectors_perturbed,
eigenvalues_perturbed,
eigenvectors_perturbed_combined,
) = goodvibes_core.eigenv_calccomb(matrix_hessian_perturbed,
jobid, verbose)
(
overlaps_single,
max_overlaps_single,
perturbed_modes_of_max_overlap_single,
delta_perturbed_eigenvalues_of_max_overlap,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed, eigenvectors_nonperturbed,
eigenvalues_perturbed, eigenvalues_nonperturbed, l_rem)
(
overlaps_combined,
max_overlaps_combined,
perturbed_modes_of_max_overlap_combined,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
l_rem,
)[:-1]
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6, 12):
datadic[key]['data'][mode][remres1][
remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][
remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][
remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][
remres1] = overlaps_combined[-1]
print overlaps_single[6]
##
## write data to txt files in case of crash during loop over residues/clusters
##
filename = '%s/%s_residue%s.txt' % (paralleldir, jobid,
remres1 + 1)
goodvibes_core.multiple_cpus_write(datadic, filename, remres1)
##
## do plots for perturbation results
##
if verbose == True:
print 'generating plots'
goodvibes_core.post_perturbation_plot(
datadic,
jobid,
chains,
cutoff_distance,
d_hessian,
N,
d_secondary,
d_coordinates,
winsize=winsize,
)
d_overlaps = {}
for sphere in range2:
d_overlaps[sphere] = []
for res in range(N):
fd = open('2lzm_residue%s.txt' % (res + 1))
lines = fd.readlines()
fd.close()
parse = False
for i in range(len(lines)):
line = lines[i]
if 'data overlaps_' in line:
for sphere in range2:
overlap = float(lines[i + 2 + sphere])
d_overlaps[sphere] += [overlap]
break
for sphere_radius in range2:
l_overlaps = d_overlaps[sphere_radius]
goodvibes_core.write_overlaps_to_pdb_file(
d_coordinates,
d_hessian,
l_overlaps,
6,
jobid + 'sphere%s' % (sphere_radius),
winsize=winsize,
)
return
def main(
self,
jobid,
lines,
atoms_hessian=["CA"],
frames=50,
cutoff_distance=10.0,
path_html=None,
path_python=None,
verbose=False,
paralleldir="",
chains=None,
winsize=1,
pre_perturbation_plot=True,
polyhedron=None,
):
import goodvibes_core
##
## parse pdb
##
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(
d_coordinates, chains, atoms_hessian
)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(
N, matrix_distances, d_coordinates, float(cutoff_distance), l_coordinates, verbose=verbose
)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_combined_nonperturbed = goodvibes_core.eigenv_calccomb(
matrix_hessian, jobid, verbose
)
##
## visualize eigenvectors
##
goodvibes_core.morph(eigenvectors_nonperturbed, frames, chains, d_coordinates, jobid, d_primary)
##
## do plots prior to perturbation
##
if pre_perturbation_plot == True:
goodvibes_core.pre_perturbation_plot(
jobid,
cutoff_distance,
chains,
d_secondary,
eigenvectors_nonperturbed,
eigenvectors_combined_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
datadic = goodvibes_core.datadic_return(N)
d_vertices = {"tetrahedron": 4, "hexahedron": 8, "octahedron": 6, "icosahedron": 12}
##
## loop over remres1
##
for remres1 in range((winsize - 1) / 2, N - winsize - (winsize - 1) / 2):
resrange1 = range(remres1 - (winsize - 1) / 2, remres1 + (winsize - 1) / 2 + 1)
l_c1 = []
for res1 in resrange1:
c1 = l_coordinates[res1]
l_c1 += goodvibes_core.platonicsolid(c1, polyhedron=polyhedron)
## continue the remres1 loop if another processor is running calculations for that value of remres1
filename = "%s/%s_residue%s.txt" % (paralleldir, jobid, remres1 + 1)
datadic, Continue = goodvibes_core.multiple_cpus_read(datadic, filename, remres1)
if Continue == True:
continue
##
## loop over remres2
##
for remres2 in range(remres1 + 2 * (winsize - 1) / 2 + 1, N - (winsize - 1) / 2):
print remres1, remres2
resrange2 = range(remres2 - (winsize - 1) / 2, remres2 + (winsize - 1) / 2 + 1)
l_c2 = []
for res2 in resrange2:
c2 = l_coordinates[res2]
l_c2 += goodvibes_core.platonicsolid(c2, polyhedron=polyhedron)
l_add = []
n_vertices = d_vertices[polyhedron]
for i in range(n_vertices * (2 * winsize)):
l_add += [N + i]
l_coordinates_perturbed = l_coordinates + l_c1 + l_c2
matrix_hessian_perturbed = self.hessian_calculation(
N, matrix_distances, d_coordinates, float(cutoff_distance), l_coordinates_perturbed, verbose=verbose
)
(
eigenvectors_perturbed,
eigenvalues_perturbed,
eigenvectors_perturbed_combined,
) = goodvibes_core.eigenv_calccomb(matrix_hessian_perturbed, jobid, verbose)
(
overlaps_single,
max_overlaps_single,
perturbed_modes_of_max_overlap_single,
delta_perturbed_eigenvalues_of_max_overlap,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
l_add=l_add,
)
(
overlaps_combined,
max_overlaps_combined,
perturbed_modes_of_max_overlap_combined,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined,
eigenvectors_nonperturbed,
eigenvalues_perturbed,
eigenvalues_nonperturbed,
l_add=l_add,
)[
:-1
]
print overlaps_single[6]
## ## do vmd of perturbed structure
## self.morph(eigenvectors, frames, biomolecule, d_coordinates, atoms_hessian, cluster, matrix_hessian, jobid+'-'+str(xvalue)+'-'+str(yvalue), cutoff_distance)
datadic_loop = {
"eigenvalues_perturbed": eigenvalues_perturbed,
"emo": delta_perturbed_eigenvalues_of_max_overlap,
"overlaps_single": overlaps_single,
"overlaps_max": max_overlaps_single,
"mmo": perturbed_modes_of_max_overlap_single,
"overlaps_combined": overlaps_combined,
}
for key in datadic:
for mode in range(6, 12):
datadic[key]["data"][mode][remres1][remres2] = datadic_loop[key][mode]
datadic[key]["data"][mode][remres2][remres1] = datadic_loop[key][mode]
datadic["overlaps_combined"]["data"][-1][remres1][remres2] = overlaps_combined[-1]
datadic["overlaps_combined"]["data"][-1][remres2][remres1] = overlaps_combined[-1]
## write data to txt files in case of crash during loop over residues/clusters
filename = "%s/%s_residue%s.txt" % (paralleldir, jobid, remres1 + 1)
goodvibes_core.multiple_cpus_write(datadic, filename, remres1)
##
## do plots for perturbation results
##
if verbose == True:
print "generating plots"
goodvibes_core.post_perturbation_plot(
datadic, jobid, chains, cutoff_distance, d_hessian, N, d_secondary, d_coordinates, winsize=winsize
)
return
def main(
self, jobid, lines, atoms_hessian = ['CA'], frames = 50,
cutoff_distance = 10.,
path_python = None, verbose = False, paralleldir = '',
biomolecule = None, chains = [], model = None,
winsize = 1,
pre_perturbation_plot = True,
):
'''
Use first model if no model specified by user.
chain(s): Y, biomolecule: Y; parse chains specified by user and apply transformation
chain(s): Y, biomolecule: N; parse chains specified by user but don't apply transformation
chain(s): N, biomolecule: Y; parse chains of biomolecule and apply transformation
chain(s): N, biomolecule: N; parse chains of first biomolecule and apply transformation
'''
import os, Numeric, goodvibes_core
results = []
## parse pdb
(
d_REMARK350,
d_primary, ## i.e. SEQRES, MODRES
d_secondary, ## i.e. HELIX, SHEET
d_coordinates, ## i.e. ATOM, HETATM, TER, MODEL, ENDMDL
d_ligands,
) = goodvibes_core.parse_pdb(lines, chains)
## assume multimeric biological unit if chains not specified by user
if chains == []:
chains = d_coordinates['chains'].keys()
chains.sort()
##
## calculate N and convert coordinates from dic to list
##
N, d_hessian, l_coordinates = goodvibes_core.parse_dictionary_of_coordinates(d_coordinates, chains, atoms_hessian)
##
## calculate distance matrix
##
matrix_distances = goodvibes_core.calculate_distance_matrix(l_coordinates)
##
## calculate hessian matrix
##
matrix_hessian = self.hessian_calculation(N, d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates, verbose = verbose)
##
## diagonalize hessian matrix
##
eigenvectors_nonperturbed, eigenvalues_nonperturbed, eigenvectors_comb_nonperturbed, = goodvibes_core.eigenv_calccomb(
matrix_hessian, jobid, verbose,
)
##
## visualize eigenvectors
##
goodvibes_core.morph(
eigenvectors_nonperturbed, frames, chains, d_coordinates,
jobid, d_primary,
)
##
## do plots prior to perturbation
##
if pre_perturbation_plot == True:
goodvibes_core.pre_perturbation_plot(
jobid,cutoff_distance,chains,d_secondary,
eigenvectors_nonperturbed,eigenvectors_comb_nonperturbed,
)
##
## set data lists and append matrices to be plotted for each combination of modes 6-12 before initiating loops over the two axes of the plot
##
range2 = range(1,13,2)
datadic = goodvibes_core.datadic_return(N,range2=range2,)
##
## loop over remres1
##
for remres1 in range(N):
##
## continue the remres1 loop if another processor is running calculations for that value of remres1
##
filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
datadic, Continue = goodvibes_core.multiple_cpus_read(datadic,filename,remres1)
if Continue == True:
continue
##
## loop over winsize
##
for remres2 in range2:
winsize = remres2
print remres1, winsize
if remres1-(winsize-1)/2 < 0 or remres1+(winsize-1)/2 > N-1:
continue
l_rem = range(remres1-(winsize-1)/2,remres1+(winsize+1)/2)
print '*****', l_rem
##
## remove selected alpha carbon atoms!!!
##
l_coordinates_perturbed = []
for res in range(len(l_coordinates)):
if res not in l_rem:
l_coordinates_perturbed += [l_coordinates[res]]
matrix_hessian_perturbed = self.hessian_calculation(
N-len(l_rem), d_coordinates, chains, atoms_hessian, float(cutoff_distance), d_secondary, matrix_distances, l_coordinates_perturbed, verbose = verbose,
)
(
eigenvectors_perturbed, eigenvalues_perturbed, eigenvectors_perturbed_combined,
) = goodvibes_core.eigenv_calccomb(
matrix_hessian_perturbed, jobid, verbose
)
(
overlaps_single, max_overlaps_single, perturbed_modes_of_max_overlap_single, delta_perturbed_eigenvalues_of_max_overlap,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed, eigenvectors_nonperturbed, eigenvalues_perturbed, eigenvalues_nonperturbed, l_rem = l_rem,
)
(
overlaps_combined, max_overlaps_combined, perturbed_modes_of_max_overlap_combined,
) = goodvibes_core.overlap_calculation(
eigenvectors_perturbed_combined, eigenvectors_nonperturbed, eigenvalues_perturbed, eigenvalues_nonperturbed, l_rem = l_rem,
)[:-1]
datadic_loop = {
'eigenvalues_perturbed': eigenvalues_perturbed,
'emo': delta_perturbed_eigenvalues_of_max_overlap,
'overlaps_single': overlaps_single,
'overlaps_max': max_overlaps_single,
'mmo': perturbed_modes_of_max_overlap_single,
'overlaps_combined': overlaps_combined
}
for key in datadic:
for mode in range(6,12):
datadic[key]['data'][mode][remres1][remres2] = datadic_loop[key][mode]
datadic[key]['data'][mode][remres2][remres1] = datadic_loop[key][mode]
datadic['overlaps_combined']['data'][-1][remres1][remres2] = overlaps_combined[-1]
datadic['overlaps_combined']['data'][-1][remres2][remres1] = overlaps_combined[-1]
print overlaps_single[6]
##
## write data to txt files in case of crash during loop over residues/clusters
##
filename = '%s/%s_residue%s.txt' %(paralleldir, jobid, remres1+1)
goodvibes_core.multiple_cpus_write(datadic,filename,remres1)
##
## do plots for perturbation results
##
if verbose == True:
print 'generating plots'
goodvibes_core.post_perturbation_plot(
datadic, jobid, chains, cutoff_distance, d_hessian, N, d_secondary, d_coordinates,
winsize = winsize,
)
return