diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py
index e22e22a59ac9cb2e6484d7ee88789b172735081f..7e9b922283116c900cba8a2d91d6e674177005cb 100644
--- a/arbdmodel/__init__.py
+++ b/arbdmodel/__init__.py
@@ -60,6 +60,12 @@ class Transformable():
orientation = np.array(orientation)
self.orientation = orientation
+ def translate(self, offset = (0,0,0)):
+ self.transform( offset = offset )
+
+ def rotate(self, R, about = (0,0,0)):
+ self.transform( R = R, center = about )
+
def transform(self, R = ((1,0,0),(0,1,0),(0,0,1)),
center = (0,0,0), offset = (0,0,0)):
@@ -150,6 +156,9 @@ class Parent():
self.dihedrals = []
self.impropers = []
self.exclusions = []
+ self.bond_angles = []
+ self.product_potentials = []
+ self.group_sites = []
def remove(self,x):
if x in self.children:
@@ -458,13 +467,16 @@ class ParticleType():
else:
return False
+ def add_grid_potential(self, gridfile, scale=1):
+ self.grid_potentials = getattr(self, 'grid_potentials', []) + [(gridfile,scale)]
+
def __getattr__(self, name):
"""
Try to get attribute from the parent
"""
if "parent" not in self.__dict__ or self.__dict__["parent"] is None or name == "children":
- raise AttributeError("'{}' object has no attribute '{}'".format(type(self).__name__, name))
+ raise AttributeError("'{}' object has no attribute '{}'".format(type(self).__name__, name))
excluded_attributes = ParticleType.excludedAttributes
if name in excluded_attributes:
@@ -495,8 +507,8 @@ class ParticleType():
if a.__hash_key() != b.__hash_key():
raise Exception("Two different ParticleTypes have same 'name' attribute")
- def __eq__(a,b):
- a._equal_check(b)
+ def __eq__(a,b, check_equal = True):
+ if check_equal: a._equal_check(b)
return a.name == b.name
def __lt__(a,b):
a._equal_check(b)
@@ -537,6 +549,14 @@ class PointParticle(Transformable, Child):
## TODO: how to handle duplicating and cloning bonds
self.restraints.append( restraint )
+ def add_grid_potential(self, gridfile, scale=1):
+ t0 = self.type_
+ if t0.parent is not None:
+ raise NotImplementedError('Flat heirarchy only')
+ t = ParticleType(f'{t0.name}_G_{gridfile}', parent=t0)
+ t.add_grid_potential(gridfile, scale=scale)
+ self.type_ = t
+
def get_restraints(self):
return [(self,r) for r in self.restraints]
@@ -606,6 +626,10 @@ class PointParticle(Transformable, Child):
)
return data
+ def __repr__(self):
+ return f'<{__name__}.{self.__class__.__name__} {self.name}>'
+
+
class RigidBody(PointParticle):
def __init__(self, type_, position, orientation, name="A", attached_particles=tuple(), **kwargs):
@@ -940,6 +964,46 @@ class ArbdModel(PdbModel):
self.group_sites = []
self._nonbonded_interaction_files = []
+ def extend(self, other_model, copy=False):
+ assert( isinstance(other_model, ArbdModel) )
+ if copy == True:
+ logger.warning(f'Forcing {self.__class__}.extend(other_model,copy=False)')
+ copy = False
+
+ ## Combine particle types, taking care to handle name clashes
+ self._countParticleTypes()
+ other_model._countParticleTypes()
+
+ names = set([t.name for t in self.type_counts.keys()])
+
+ for t1 in self.type_counts.keys():
+ for t2 in other_model.type_counts.keys():
+ if t1.name == t2.name and not t1.__eq__(t2, check_equal=False):
+ i = 1
+ new_name = f'{t2.name}{i}'
+ while new_name in names:
+ i += 1
+ new_name = f'{t2.name}{i}'
+ t2.name = new_name
+ names.add(new_name)
+
+ # for g in other_model.children:
+ # self.update(g, copy=copy)
+ g = Group()
+ for attr in 'children position orientation bonds angles dihedrals impropers exclusions bond_angles product_potentials group_sites'.split():
+ g.__setattr__(attr, other_model.__getattribute__(attr))
+ self.update(g, copy=copy)
+
+ ## Combine configurations
+ self.configuration = other_model.configuration.combine(self.configuration, policy='best', warn=True)
+
+ def update(self, group , copy=False):
+ assert( isinstance(group, Group) )
+ if copy:
+ group = deepcopy(group)
+ group.parent = self
+ self.add(group)
+
def _get_nonbonded_interaction(self, typeA, typeB):
scheme = None
for s,A,B in self.nonbonded_interactions:
@@ -1053,7 +1117,7 @@ class SimConf():
raise ValueError("Temperature must be positive")
self.__temperature = value
- def combine(self, other):
+ def combine(self, other, policy = 'override', warn=False):
"""
Creates a new SimConf object whose properties are
initialized to be from "self", but are overridden with
@@ -1062,9 +1126,36 @@ class SimConf():
new_conf = copy(self)
for attr in _get_properties_and_dict_keys(other):
+ oldval = None
val = other.__getattribute__(attr)
if val is not None:
- new_conf.__setattr__(attr, val)
+ try:
+ oldval = self.__getattribute__(attr)
+ except:
+ pass
+ if oldval != val and (oldval is not None) and \
+ (val is not None) and policy != 'override':
+ if policy == 'best':
+ if attr in ('timestep','output_period','decomp_period'):
+ if warn: logger.warning(f'Combining attribute {attr}: {oldval} != {val}, using {min([oldval,val])}')
+ new_conf.__setattr__(attr, min([oldval,val]))
+ elif attr in ('num_steps','cutoff','pairlist_distance'):
+ if warn: logger.warning(f'Combining attribute {attr}: {oldval} != {val}, using {max([oldval,val])}')
+ new_conf.__setattr__(attr, max([oldval,val]))
+ elif attr == 'integrator':
+ if 'MD' in (oldval,val) and 'BD' in (oldval,val):
+ if warn: logger.warning(f'Combining attribute {attr}: {oldval} != {val}, using "MD"')
+ new_conf.__setattr__(attr,'MD')
+ else:
+ logger.warning(f'Unsure how to combine {oldval} and {val} for {attr} under policy {policy}; using {val}')
+ new_conf.__setattr__(attr, val)
+ else:
+ logger.warning(f'Unsure how to combine {oldval} and {val} for {attr} under policy {policy}; using {val}')
+ new_conf.__setattr__(attr, val)
+ else:
+ raise ValueError(f'Unrecognized policy "{policy}" for combining SimConfs')
+ else:
+ new_conf.__setattr__(attr, val)
return new_conf
def items(self):
diff --git a/arbdmodel/fjc_polymer_model.py b/arbdmodel/fjc_polymer_model.py
index abbff5d2d1b08b9d17cf188ede2d9f8a634dc00a..e28920a3f32ba5f031cad636de85d5cfbed1079c 100644
--- a/arbdmodel/fjc_polymer_model.py
+++ b/arbdmodel/fjc_polymer_model.py
@@ -1,14 +1,13 @@
# -*- coding: utf-8 -*-
-## Test with `python -m arbdmodel.hps_polymer_model`
+## Test with `python -m arbdmodel.fjc_polymer_model`
import numpy as np
import sys
## Local imports
-from . import logger, ArbdModel, ParticleType, PointParticle, Group, get_resource_path
-from .polymer import PolymerSection, PolymerGroup, PolymerBeads, PolymerModel
+from . import logger, ParticleType, PointParticle
+from .polymer import PolymerBeads, PolymerModel
from .interactions import AbstractPotential, HarmonicBond
-from .coords import quaternion_to_matrix
"""Define particle types"""
@@ -49,7 +48,7 @@ class FjcBeadsFromPolymer(PolymerBeads):
range_ = (0,500),
resolution = 0.01,
max_force = 50)
- logger.info(f'Adding bond to {b1} {b2} with k={self.spring_constant} and r0={self.rest_length}')
+ # logger.info(f'Adding bond to {b1} {b2} with k={self.spring_constant} and r0={self.rest_length}')
self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
else:
pass
diff --git a/arbdmodel/grid.py b/arbdmodel/grid.py
new file mode 100644
index 0000000000000000000000000000000000000000..7cb6fb2e1ee5059366dd1588c31da25e9ead894b
--- /dev/null
+++ b/arbdmodel/grid.py
@@ -0,0 +1,487 @@
+import numpy as np
+import unittest
+
+def add_smaller_grid( grid, smaller_grid ):
+ slices = get_slice_enclosing_smaller_grid( grid, smaller_grid )
+ grid.grid[slices] = grid.grid[slices] + smaller_grid.grid
+
+
+def average_grids(grids, mask='nan'):
+ """
+ Compute the average of multiple grids.
+
+ :param grids: The input grids to average.
+ :type grids: list of ndarrays
+ :param mask: The mask type to use for averaging. If 'nan', only non-NaN values are considered. Default is 'nan'.
+ :type mask: str
+ :return: The average grid.
+ :rtype: ndarray
+ :raises NotImplementedError: If the mask option is not implemented.
+
+ Example:
+ >>> grid1 = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
+ >>> grid2 = np.array([[2, 4, 6], [8, 10, 12], [14, 16, 18]])
+ >>> averaged_grid = average_grids([grid1, grid2], mask='nan')
+ >>> print(averaged_grid)
+ """
+
+ def __get_mask(grid, mask):
+ if mask == 'nan':
+ g_mask = ~np.isnan(grid)
+ else:
+ raise NotImplementedError
+ return g_mask
+
+ counts = np.zeros(grids[0].shape, dtype=int)
+ totals = np.zeros(counts.shape)
+ for g in grids:
+ g_mask = __get_mask(g, mask)
+ counts = counts + g_mask
+ totals[g_mask] = totals[g_mask] + g[g_mask]
+ sl = counts > 0
+
+ average = totals
+ average[sl] = totals[sl] / counts[sl]
+ average[counts == 0] = np.nan
+ return average
+
+class TestAverageGrids(unittest.TestCase):
+ def test_average_grids(self):
+ grid1 = np.array([[1, 2, np.nan], [4, 5, 6], [7, 8, 9]])
+ grid2 = np.array([[2, 4, 6], [8, np.nan, 12], [14, 16, 18]])
+ expected_result = np.array([[1.5, 3, 6], [6, 5, 9], [10.5, 12, 13.5]])
+
+ result = average_grids([grid1, grid2], mask='nan')
+
+ np.testing.assert_array_equal(result, expected_result)
+
+
+def neighborhood_average(grid, neighborhood = 1, fill_value='mirror'):
+ """
+ Compute the neighborhood average of a grid.
+
+ Parameters:
+ grid (ndarray): The input grid.
+ neighborhood (int or list): The size of the neighborhood to use for averaging. If an integer is provided, the same neighborhood size is used for all dimensions. If a list is provided, it should specify the neighborhood size for each dimension separately. Default is 1.
+ fill_value (str or ndarray): The fill value to use for padding the grid. If 'mirror', values are mirrored along each dimension. If 'nearest', values are filled with the nearest neighbor. If 'periodic', values are filled with periodic boundary conditions. If a number is provided, it is used directly as the fill value. Default is 'mirror'.
+
+ Returns:
+ ndarray: The grid with the neighborhood average computed.
+
+ Notes:
+ - Currently, only the 'mirror' fill value option is implemented.
+ - This function requires the 'average_grids' function from an external source.
+
+ Example:
+ >>> grid = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
+ >>> averaged_grid = neighborhood_average(grid, neighborhood=2, fill_value='mirror')
+ >>> print(averaged_grid)
+ """
+ try:
+ neighborhood[0]
+ except:
+ neighborhood = [neighborhood] * grid.ndim
+
+ padded_grid = np.ones( [s+dx*2 for s,dx in zip(grid.shape,neighborhood)] )*np.nan
+ if fill_value == 'mirror':
+ def get_slices(mirror_dims, left):
+ sl1 = tuple(slice(n,-n) if i not in mirror_dims else
+ slice(None,n) if left[mirror_dims.index(i)]
+ else slice(-n,None)
+ for i,n in enumerate(neighborhood))
+ sl2 = tuple(slice(None,None) if i not in mirror_dims else
+ slice((n-1),None,-1) if left[mirror_dims.index(i)]
+ else slice(None,-(n+1),-1)
+ for i,n in enumerate(neighborhood))
+ return sl1,sl2
+
+ def build_dim_arrays(nd, mirror_dims, left):
+ d0 = mirror_dims[-1] if len(mirror_dims) > 0 else -1
+ mirror_dims.append(d0)
+ left.append(False)
+ for d in range(d0+1,grid.ndim+1-nd):
+ mirror_dims[-1] = d
+ left[-1] = False
+ yield list(mirror_dims), list(left)
+ left[-1] = True
+ yield list(mirror_dims), list(left)
+
+ all_mirror_dims_arrays = []
+ all_left_arrays = []
+ for nd in range(1,grid.ndim+1):
+ # print(nd,grid.ndim)
+ mirror_dims_arrays = [[]]
+ left_arrays = [[]]
+ while nd > 0:
+ for m0,l0 in list(zip(mirror_dims_arrays,left_arrays)):
+ for m,l in build_dim_arrays(nd, m0, l0):
+ mirror_dims_arrays.append(m)
+ left_arrays.append(l)
+ nd=nd-1
+ # print("dbg",nd)
+ # print(mirror_dims_arrays)
+ all_mirror_dims_arrays.extend(mirror_dims_arrays)
+ all_left_arrays.extend(left_arrays)
+
+ for m,l in zip(all_mirror_dims_arrays, all_left_arrays):
+ ## set values mirroring d
+ sl1,sl2 = get_slices(m, l)
+ padded_grid[sl1] = grid[sl2]
+ elif fill_value == 'nearest':
+ raise NotImplementedError
+ elif fill_value == 'periodic':
+ raise NotImplementedError
+ else:
+ padded_grid = fill_value
+
+ sl = tuple(slice(n,-n) for n in neighborhood)
+ padded_grid[sl] = grid
+ # print(padded_grid)
+
+ ## Gather sliced arrays to perform average
+ def get_slice(neighborhood, slices=None):
+ # print("get_slice",neighborhood)
+ if slices is None: slices = [[]]
+ if len(neighborhood) > 1:
+ slices = get_slice(neighborhood[1:], slices)
+ nmax = 2*neighborhood[0]
+ slices = [[slice(n,-(nmax-n) if nmax != n else None)]+sls for n in range(nmax+1) for sls in slices]
+ return slices
+
+ slices = get_slice(neighborhood)
+ result = average_grids([padded_grid[sl] for sl in slices])
+ return result
+
+def replace_false_with_distance(boolean_grid, sampling):
+ import ndimage
+ return ndimage.morphology.distance_transform_edt( boolean_grid, sampling=[Dxy,Dxy,Dz] )
+
+
+def fill_nans(grid, neighborhood=1, max_iterations=np.inf, mask=None):
+ """
+ Fill NaN values in a grid using neighborhood averaging.
+
+ Parameters:
+ grid (ndarray): The input grid containing NaN values.
+ neighborhood (int, optional): The size of the neighborhood to use for averaging. Default is 1.
+ max_iterations (int, optional): The maximum number of iterations to perform. Default is infinity.
+ mask (ndarray, optional): A mask specifying which values to consider for filling NaNs. If None, all non-NaN values are used. Default is None.
+
+ Returns:
+ ndarray: The grid with NaN values filled using neighborhood averaging.
+
+ Notes:
+ - This function requires the 'skimage' package, specifically the 'find_boundaries' function from 'skimage.segmentation'.
+
+ Example:
+ >>> grid = np.array([[1, 2, np.nan], [4, np.nan, 6], [np.nan, 8, 9]])
+ >>> filled_grid = fill_nans(grid, neighborhood=2, max_iterations=10)
+ >>> print(filled_grid)
+ """
+ from skimage.segmentation import find_boundaries
+
+ ret = np.array(grid)
+ if mask is None: mask = ~np.isnan(grid)
+ assert(np.all(np.isnan(mask)) == 0)
+ nans= np.isnan(ret)
+
+ i = 0
+ while np.sum(nans) > 0:
+ if i > max_iterations: break
+ i+=1
+ print("nans",np.sum(nans))
+ boundary=find_boundaries(~nans, mode='outer')
+ tmp = neighborhood_average(ret, neighborhood)
+ ret[boundary] = tmp[boundary]
+ ret[mask] = grid[mask]
+ nans = np.isnan(ret)
+ return ret
+
+def convolve_kernel_truncate( array, kernel ):
+ """
+ Convolve an array with a kernel, truncating the output.
+
+ Parameters:
+ array (ndarray): The input array.
+ kernel (ndarray): The kernel to convolve with the array.
+
+ Returns:
+ ndarray: The truncated convolution result.
+
+ Raises:
+ AssertionError: If the dimensions of the array and kernel do not match.
+ AssertionError: If any dimension of the array is smaller than the corresponding dimension of the kernel.
+
+ Notes:
+ - This function assumes that the kernel has odd dimensions along each dimension.
+ - If any dimension of the kernel has an even number of elements, a warning message is printed to stderr indicating that the output may be shifted.
+
+ Example:
+ >>> array = np.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]])
+ >>> kernel = np.array([[0.5, 0.5], [0.5, 0.5]])
+ >>> result = convolve_kernel_truncate(array, kernel)
+ >>> print(result)
+ """
+ arrayShape = np.shape( array )
+ kernelShape = np.shape( kernel )
+ assert( len(arrayShape) == len(kernelShape) )
+
+ for an,kn in zip(arrayShape,kernelShape): assert(an > kn)
+
+ dim = 0
+ for an in kernelShape:
+ dim += 1
+ if an % 2 == 0:
+ print("WARNING: kernel has even number of elements along dimension %d; Output may be shifted." % dim, file=sys.stderr)
+
+
+
+ initShape = [a+b for a,b in zip(arrayShape,kernelShape)]
+ convolution = np.zeros(initShape)
+ count = np.zeros(initShape)
+
+ for idx in range( np.prod(kernelShape) ):
+
+ ijk = [ int(idx/a) % b for a,b in
+ zip( np.hstack(([1],np.cumprod(kernelShape[:-1]))), kernelShape) ][::-1]
+
+ s = tuple([ slice( (kn-i), an+kn-i ) for i,kn,an in
+ zip(ijk,kernelShape,arrayShape) ])
+
+ val = kernel.flatten()[idx]
+
+ convolution[s] += val*array
+ count[s] += 1
+
+ ids = count > 0
+ convolution[ids] = (convolution[ids]/count[ids]) * np.prod(kernelShape)
+
+
+ s = tuple([ slice( int((kn-1)/2)+1, -int((kn-1)/2) ) for kn in kernelShape ])
+ return convolution[s]
+
+def isotropic_kernel( function, delta, shape = None, cutoff = None, normalize = False):
+ """
+ Generate an isotropic kernel function.
+
+ Parameters:
+ function (callable): A callable representing the kernel function.
+ It should accept a scalar or an array-like object and return a scalar or an array-like object of the same shape.
+ delta (list or tuple): A list or tuple specifying the spacing between grid points in each dimension.
+ shape (list or tuple, optional): A list or tuple specifying the shape of the kernel. If None, it is determined based on the cutoff parameter.
+ cutoff (scalar, optional): A scalar specifying the maximum distance from the center to consider for the kernel. If provided, it determines the shape of the kernel based on the delta values.
+ normalize (bool, optional): A boolean indicating whether to normalize the kernel. If True, the kernel values are divided by the sum of all kernel values, ensuring that the kernel sums to 1.
+
+ Returns:
+ ndarray: An ndarray representing the isotropic kernel.
+
+ Raises:
+ ValueError: If the cutoff parameter is None, as it is required to determine the shape of the kernel.
+
+ Example:
+ >>> import numpy as np
+ >>> def gaussian(x):
+ ... return np.exp(-0.5 * x**2)
+ >>> delta = [0.1, 0.1, 0.1]
+ >>> kernel = isotropic_kernel(gaussian, delta, cutoff=1.0, normalize=True)
+ >>> print(kernel)
+
+ """
+
+ if cutoff is not None:
+ shape = [(cutoff*2)//d for d in delta]
+ elif cutoff is None:
+ raise ValueError
+
+ ndim = len(shape)
+ assert( len(delta) == ndim )
+
+ centers = [(np.arange(n)-(n-1)*0.5)*d for n,d in zip(shape,delta)]
+ CENTERS = np.meshgrid(*centers, indexing='ij')
+ R = np.sqrt( sum([C**2 for C in CENTERS]) )
+ kernel = function(R)
+ if normalize:
+ kernel = kernel/np.sum(kernel)
+ return kernel
+
+def gaussian_kernel(voxels=5, sig=1., ndim=3):
+ ## TODO: rewrite using isotropic_kernel
+ """
+ creates gaussian kernel with side length `l` and a sigma of `sig`
+ """
+ gauss_list = []
+ try:
+ sig[0]
+ except:
+ sig = [sig]*ndim
+ try:
+ voxels[0]
+ except:
+ voxels = [voxels]*ndim
+
+ for l,s in zip(voxels,sig):
+ ax = np.linspace(-(l - 1) / 2., (l - 1) / 2., l)
+ gauss_list.append( np.exp(-0.5 * np.square(ax) / np.square(s)) )
+
+ gauss_list2 = []
+ kernel = gauss_list[0] # np.empty((0))
+ for i,g in enumerate(gauss_list[1:]):
+ i=i+1
+ sl = tuple(slice(None) if j==i else None for j in range(i))
+ kernel = kernel[...,None]*g[sl]
+
+ return kernel / np.sum(kernel)
+
+
+def slab_potential_z(force_constant, center, dimensions, resolution, exponent=2):
+ try:
+ resolution[0]
+ except:
+ resolution = 3*[resolution]
+
+ n_voxels = [int(np.ceil(w/r)) for w,r in zip(dimensions,resolution)]
+ x,y,z = [np.arange(n)*r-(c+(n/2.0)*r) for n,r,c in zip(n_voxels, resolution, center)]
+ u = (force_constant/exponent) * np.abs((z-center[0])**exponent) # 1D array
+ U = np.empty( n_voxels )
+ U = u[None,None,:]
+ return U
+
+def constant_force(force, dimensions, resolution, origin=None):
+ try:
+ force[0]
+ except:
+ force = [0,0,force]
+
+ try:
+ resolution[0]
+ except:
+ resolution = 3*[resolution]
+
+ if origin is None:
+ origin = [-0.5 * _x for _x in dimensions]
+
+ n_voxels = [int(np.ceil(w/r)) for w,r in zip(dimensions,resolution)]
+ x,y,z = [(np.arange(n)+0.5)*r+o for n,r,o in zip(n_voxels, resolution, origin)]
+ X,Y,Z = np.meshgrid(x,y,z,indexing='ij')
+
+ U = force[0]*X + force[1]*Y + force[2] * Z
+ return U
+
+def spherical_confinement(force_constant, radius, dimensions, resolution, center=(0,0,0), exponent=2):
+ try:
+ force[0]
+ except:
+ force = [0,0,force]
+
+ try:
+ resolution[0]
+ except:
+ resolution = 3*[resolution]
+
+ n_voxels = [int(np.ceil(w/r)) for w,r in zip(dimensions,resolution)]
+ x,y,z = [np.arange(n)*r-(c+(n/2.0)*r) for n,r,c in zip(n_voxels, resolution, center)]
+ X,Y,Z = np.meshgrid(x,y,z,indexing='ij')
+ R = np.sqrt(X**2+Y**2+Z**2)
+ U = np.empty(R.shape)
+ sl = R > radius
+ U[sl] = (force_constant/exponent) * (R-radius)**exponent
+ U[~sl] = 0
+ return U
+
+
+def writeDx(outfile, data, origin, delta, fmt="%.12f"):
+ shape = np.shape(data)
+ num = np.prod(shape)
+ assert( len(shape) == 3 )
+ assert( len(origin) == 3 )
+ assert( len(delta) == 3 )
+ headerInfo = dict( nx=shape[0], ny=shape[1], nz=shape[2],
+ ox=origin[0], oy=origin[1], oz=origin[2],
+ dx=delta[0], dy=delta[1], dz=delta[2],
+ num=num
+ )
+ data = data.flatten(order='C')
+ header = """# OpenDX density file
+# File format: http://opendx.sdsc.edu/docs/html/pages/usrgu068.htm#HDREDF
+object 1 class gridpositions counts {nx} {ny} {nz}
+origin {ox} {oy} {oz}
+delta {dx} 0.000000 0.000000
+delta 0.000000 {dy} 0.000000
+delta 0.000000 0.000000 {dz}
+object 2 class gridconnections counts {nx} {ny} {nz}
+object 3 class array type double rank 0 items {num} data follows""".format(**headerInfo)
+ len(data)
+
+ if num == 3*(num//3):
+ footer = ""
+ else:
+ footer = " ".join([fmt % x for x in data[3*(num//3):]]) # last line of data
+ footer += "\n"
+
+ footer += """attribute "dep" string "positions"
+object "density" class field
+component "positions" value 1
+component "connections" value 2
+component "data" value 3
+"""
+ np.savetxt( outfile, np.reshape(data[:3*(num//3)], (num//3,3), order='C'),
+ fmt=fmt,
+ header=header, comments='', footer=footer )
+
+
+
+## Utility functions
+
+def create_bounding_grid( *grids ):
+ """ Construct a grid bigger than all the (GridDataFormats) grids provided in the arguments; note that the inputs must be orthonormal and have exactly overlapping voxels """
+ def _create_bounding_grid( grid1, grid2 ):
+ assert( len(grid1.grid.shape) == 3 )
+ assert( len(grid2.grid.shape) == 3 )
+ assert(len(grid1.delta) == 3)
+ assert( np.all(grid1.delta == grid2.delta) )
+ min_origin = np.minimum(*[g.origin for g in (grid1, grid2)])
+ max_shape = np.maximum(*[(g.origin-min_origin)//g.delta + np.array(g.grid.shape) for g in (grid1, grid2)]).astype(int)
+ assert( np.all( max_shape > 0) )
+
+ new_grid_data = np.empty(max_shape)
+ new_grid = Grid( new_grid_data, origin = min_origin, delta = grid1.delta )
+ return new_grid
+
+ g1 = grids[0]
+ if len( grids ) == 1:
+ g1 = _create_bounding_grid( g1, g1 )
+ else:
+ for g2 in grids[1:]:
+ g1 = _create_bounding_grid( g1, g2 )
+ g1.grid[...,:] = 0
+
+ return g1
+
+def get_slice_enclosing_smaller_grid( grid, smaller_grid ):
+
+ ## Check grids are orthonormal
+ assert( len(grid.grid.shape) == 3 )
+ assert( len(smaller_grid.grid.shape) == 3 )
+ assert(len(grid.delta) == 3)
+
+ ## Make sure grid spacing is the same
+ assert( np.all(grid.delta == smaller_grid.delta) )
+ delta = smaller_grid.delta
+
+ ## Find the offset between the grids and make sure smaller_grid is inside grid
+ offset = (smaller_grid.origin - grid.origin)
+ assert( np.all( offset > 0 ) )
+
+ ## Check that grids are overlapping exactly and find index offset
+ slices = []
+ for x,d,n,ln in zip(offset, delta, smaller_grid.grid.shape, grid.grid.shape):
+ assert( x/d == x//d )
+ i0 = int(round(x/d))
+ assert(i0+n <= ln) # make sure that smaller_grid isn't too big for grid
+ slices.append(slice(i0,i0+n))
+
+ return slices
+
+
+if __name__ == '__main__':
+ unittest.main()
diff --git a/arbdmodel/hps_polymer_model.py b/arbdmodel/hps_polymer_model.py
index e3ff157270ef85dd274550d21e42795eceef2c66..51fdff92ce32071e6368393f92864b92fbaea3eb 100644
--- a/arbdmodel/hps_polymer_model.py
+++ b/arbdmodel/hps_polymer_model.py
@@ -6,10 +6,9 @@ import sys
## Local imports
-from . import ArbdModel, ParticleType, PointParticle, Group, get_resource_path
-from .polymer import PolymerSection, PolymerGroup
-from .interactions import AbstractPotential, HarmonicBond, HarmonicAngle, HarmonicDihedral
-from .coords import quaternion_to_matrix
+from . import logger, ParticleType, PointParticle
+from .polymer import PolymerBeads, PolymerModel
+from .interactions import AbstractPotential, HarmonicBond
"""Define particle types"""
_types = dict(
@@ -141,7 +140,7 @@ class HpsNonbonded(AbstractPotential):
def __init__(self, debye_length=10, resolution=0.1, range_=(0,None)):
AbstractPotential.__init__(self, resolution=resolution, range_=range_)
self.debye_length = debye_length
- self.maxForce = 50
+ self.max_force = 50
def potential(self, r, types):
""" Electrostatics """
@@ -167,84 +166,55 @@ class HpsNonbonded(AbstractPotential):
u_hps[s] = u_lj[s] + (1-lambda_) * epsilon
u = u_elec + u_hps
- u[0] = u[1] # Remove NaN
-
- maxForce = self.maxForce
- if maxForce is not None:
- assert(maxForce > 0)
- f = np.diff(u)/np.diff(r)
- f[f>maxForce] = maxForce
- f[f<-maxForce] = -maxForce
- u[0] = 0
- u[1:] = np.cumsum(f*np.diff(r))
-
- u = u-u[-1]
-
return u
-class HpsBeadsFromPolymer(Group):
- # p = PointParticle(_P, (0,0,0), "P")
- # b = PointParticle(_B, (3,0,1), "B")
- # nt = Group( name = "nt", children = [p,b])
- # nt.add_bond( i=p, j=b, bond = get_resource_path('two_bead_model/BPB.dat') )
+class HpsBeads(PolymerBeads):
- def __init__(self, polymer, sequence=None, **kwargs):
+ def __init__(self, polymer, sequence=None,
+ spring_constant = 2.3900574,
+ rest_length = 3.8, **kwargs):
if sequence is None:
raise NotImplementedError
# ... set random sequence
- self.polymer = polymer
- self.sequence = sequence
+ self.spring_constant = spring_constant
+ PolymerBeads.__init__(self, polymer, sequence, rest_length=rest_length, **kwargs)
- for prop in ('segname','chain'):
- if prop not in kwargs:
- # import pdb
- # pdb.set_trace()
- try:
- self.__dict__[prop] = polymer.__dict__[prop]
- except:
- pass
-
- if len(sequence) != polymer.num_monomers:
- raise ValueError("Length of sequence does not match length of polymer")
- Group.__init__(self, **kwargs)
+ assert(self.monomers_per_bead_group == 1)
- def _clear_beads(self):
- ...
-
- def _generate_beads(self):
- # beads = self.children
+ if len(sequence) != polymer.num_monomers:
+ raise ValueError("Length of sequence does not match length of polymer")
- for i in range(self.polymer.num_monomers):
- c = self.polymer.monomer_index_to_contour(i)
- r = self.polymer.contour_to_position(c)
- s = self.sequence[i]
+ def _generate_ith_bead_group(self, i, r, o):
+ s = self.sequence[i]
+ return PointParticle(_types[s], r,
+ name = s,
+ resid = i+1)
- bead = PointParticle(_types[s], r,
- name = s,
- resid = i+1)
- self.add(bead)
- # import pdb
- # pdb.set_trace()
- # continue
+ def _join_adjacent_bead_groups(self, ids):
## Two consecutive nts
- for i in range(len(self.children)-1):
- b1 = self.children[i]
- b2 = self.children[i+1]
+ if len(ids) == 2:
+ b1,b2 = [self.children[i] for i in ids]
""" units "10 kJ/N_A" kcal_mol """
- bond = HarmonicBond(k = 2.3900574,
- r0 = 3.8,
- rRange = (0,500),
+ bond = HarmonicBond(k = self.spring_constant,
+ r0 = self.rest_length,
+ range_ = (0,500),
resolution = 0.01,
- maxForce = 10)
- self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
+ max_force = 10)
+ self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
+ elif len(ids) == 3:
+ ...
+ else:
+ pass
-class HpsModel(ArbdModel):
+class HpsModel(PolymerModel):
def __init__(self, polymers,
sequences = None,
+ rest_length = 3.8,
+ spring_constant = 2.3900574,
debye_length = 10,
damping_coefficient = 10,
DEBUG=False,
@@ -254,19 +224,20 @@ class HpsModel(ArbdModel):
[debye_length]: angstroms
[damping_coefficient]: ns
"""
- kwargs['timestep'] = 10e-6
- kwargs['cutoff'] = max(4*debye_length,20)
+ if 'timestep' not in kwargs: kwargs['timestep'] = 10e-6
+ if 'cutoff' not in kwargs: kwargs['cutoff'] = max(4*debye_length,20)
if 'decomp_period' not in kwargs:
kwargs['decomp_period'] = 1000
+ self.rest_length = rest_length
+ self.spring_constant = spring_constant
+
""" Assign sequences """
if sequences is None:
raise NotImplementedError("HpsModel must be provided a sequences argument")
- self.polymer_group = PolymerGroup(polymers)
- self.sequences = sequences
- ArbdModel.__init__(self, [], **kwargs)
+ PolymerModel.__init__(self, polymers, sequences, monomers_per_bead_group=1, **kwargs)
""" Update type diffusion coefficients """
self.types = all_types = [t for key,t in _types.items()]
@@ -274,33 +245,19 @@ class HpsModel(ArbdModel):
""" Set up nonbonded interactions """
nonbonded = HpsNonbonded(debye_length)
+ self.types
for i in range(len(all_types)):
t1 = all_types[i]
for j in range(i,len(all_types)):
t2 = all_types[j]
- self.useNonbondedScheme( nonbonded, typeA=t1, typeB=t2 )
+ self.add_nonbonded_interaction( nonbonded, typeA=t1, typeB=t2 )
- """ Generate beads """
- self.generate_beads()
-
- def update_splines(self, coords):
- i = 0
- for p in self.polymer_group.polymers:
- n = p.num_monomers
- p.set_splines(np.linspace(0,1,n), coords[i:i+n])
- i += n
-
- self.clear_all()
- self.generate_beads()
- ## TODO Apply restraints, etc
-
- def generate_beads(self):
- self.peptides = [HpsBeadsFromPolymer(p,s)
- for p,s in zip(self.polymer_group.polymers,self.sequences)]
-
- for s in self.peptides:
- self.add(s)
- s._generate_beads()
+ def _generate_polymer_beads(self, polymer, sequence):
+ return HpsBeads(polymer, sequence,
+ rest_length = self.rest_length,
+ spring_constant = self.spring_constant,
+ monomers_per_bead_group = self.monomers_per_bead_group,
+ )
def set_damping_coefficient(self, damping_coefficient):
for t in self.types:
diff --git a/arbdmodel/interactions.py b/arbdmodel/interactions.py
index 2017b4d2b5f14ebdfde4ff40c6ea6f0316a3ee73..14ca38d3db4f3c6b0dd1382f87eac23570d2f73b 100644
--- a/arbdmodel/interactions.py
+++ b/arbdmodel/interactions.py
@@ -121,6 +121,9 @@ class TabulatedNonbonded(AbstractPotential):
AbstractPotential.__init__(self,*args,**kwargs)
## TODO: check that tableFile exists and is regular file
+
+ def potential(self, r, types):
+ raise NotImplementedError('This should probably not be implemented')
def write_file(self, filename, types):
if filename != self.tableFile:
diff --git a/arbdmodel/kh_polymer_model.py b/arbdmodel/kh_polymer_model.py
index 63573dea51aeacce30e67a1f5d916a3083f97320..07624b4dbd7babefd69a897832155263fb4eaa65 100644
--- a/arbdmodel/kh_polymer_model.py
+++ b/arbdmodel/kh_polymer_model.py
@@ -5,10 +5,9 @@ import numpy as np
import sys
## Local imports
-from . import ArbdModel, ParticleType, PointParticle, Group, get_resource_path
-from .polymer import PolymerSection, PolymerGroup
-from .interactions import NonbondedScheme, HarmonicBond, HarmonicAngle, HarmonicDihedral
-from .coords import quaternion_to_matrix
+from . import logger, ParticleType, PointParticle
+from .polymer import PolymerBeads, PolymerModel
+from .interactions import AbstractPotential, HarmonicBond
from .kh_polymer_model_pair_epsilon import epsilon_mj
"""Define particle types"""
@@ -123,14 +122,15 @@ for k,t in list(_types.items()):
_types[k+'IDP'] = ParticleType(t.name+'IDP', mass=t.mass, charge=t.charge, sigma=t.sigma, is_idp=True, resname=t.resname)
-class KhNonbonded(NonbondedScheme):
- def __init__(self, debye_length=10, resolution=0.1, rMin=0):
- NonbondedScheme.__init__(self, typesA=None, typesB=None, resolution=resolution, rMin=rMin)
+class KhNonbonded(AbstractPotential):
+ def __init__(self, debye_length=10, resolution=0.1, range_=(0,None)):
+ AbstractPotential.__init__(self, resolution=resolution, range_=range_)
self.debye_length = debye_length
- self.maxForce = 50
+ self.max_force = 50
- def potential(self, r, typeA, typeB):
+ def potential(self, r, types):
""" Electrostatics """
+ typeA, typeB = types
ld = self.debye_length
q1 = typeA.charge
q2 = typeB.charge
@@ -169,96 +169,70 @@ class KhNonbonded(NonbondedScheme):
u_hps[s] = u_lj[s] + (1-lambda_) * epsilon
u = u_elec + u_hps
- u[0] = u[1] # Remove NaN
-
- maxForce = self.maxForce
- if maxForce is not None:
- assert(maxForce > 0)
- f = np.diff(u)/np.diff(r)
- f[f>maxForce] = maxForce
- f[f<-maxForce] = -maxForce
- u[0] = 0
- u[1:] = np.cumsum(f*np.diff(r))
-
- u = u-u[-1]
-
return u
-class KhBeadsFromPolymer(Group):
- # p = PointParticle(_P, (0,0,0), "P")
- # b = PointParticle(_B, (3,0,1), "B")
- # nt = Group( name = "nt", children = [p,b])
- # nt.add_bond( i=p, j=b, bond = get_resource_path('two_bead_model/BPB.dat') )
+class KhBeads(PolymerBeads):
- def __init__(self, polymer, sequence=None, **kwargs):
+ def __init__(self, polymer, sequence=None,
+ spring_constant = 2.3900574,
+ rest_length = 3.8, **kwargs):
if sequence is None:
raise NotImplementedError
# ... set random sequence
- self.polymer = polymer
- self.sequence = sequence
-
- for prop in ('segname','chain'):
- if prop not in kwargs:
- # import pdb
- # pdb.set_trace()
- try:
- self.__dict__[prop] = polymer.__dict__[prop]
- except:
- pass
+ self.spring_constant = spring_constant
+ PolymerBeads.__init__(self, polymer, sequence, rest_length=rest_length, **kwargs)
+ assert(self.monomers_per_bead_group == 1)
+
if len(sequence) != polymer.num_monomers:
- raise ValueError("Length of sequence does not match length of polymer")
+ raise ValueError("Length of sequence does not match length of polymer")
try:
polymer.idp_array
- if len(polymer.idp_array) != polymer.num_monomers:
- raise Exception
self.idp_array = polymer.idp_array
except:
- print("Warning: KhBeadsFromPolymer processing a polymer without 'idp_array' set; assuming IDP")
- self.idp_array = np.ones(len(polymer.num_monomers),dtype=np.bool)
+ logger.warning("KhBeads processing a polymer without 'idp_array' attribute set (boolean numpy array with one True/False value per amino acid with True corresponding to IDP... Assuming all amino acids are IDP.")
+ self.idp_array = np.ones(polymer.num_monomers, dtype=np.bool)
- Group.__init__(self, **kwargs)
-
- def _clear_beads(self):
- ...
-
- def _generate_beads(self):
- # beads = self.children
-
- for i in range(self.polymer.num_monomers):
- c = self.polymer.monomer_index_to_contour(i)
- r = self.polymer.contour_to_position(c)
- s = self.sequence[i]
- if self.idp_array[i]:
- s = s + 'IDP'
-
- bead = PointParticle(_types[s], r,
- name = s,
- resid = i+1)
- self.add(bead)
- # import pdb
- # pdb.set_trace()
- # continue
-
- ## Two consecutive nts
- for i in range(len(self.children)-1):
- b1 = self.children[i]
- b2 = self.children[i+1]
+ if len(self.idp_array) != polymer.num_monomers:
+ raise ValueError(f'polymer {polymer} idp_array has incorrect size != {polymer.num_monomers}')
+
+
+
+ def _generate_ith_bead_group(self, i, r, o):
+ s = self.sequence[i]
+ if self.idp_array[i]:
+ s = s + 'IDP'
+ return PointParticle(_types[s], r,
+ name = s,
+ resid = i+1)
+
+ def _join_adjacent_bead_groups(self, ids):
+
+ ## Two consecutive groups
+ if len(ids) == 2:
+ b1,b2 = [self.children[i] for i in ids]
""" units "10 kJ/N_A" kcal_mol """
- bond = HarmonicBond(k = 2.3900574,
- r0 = 3.8,
- rRange = (0,500),
+ bond = HarmonicBond(k = self.spring_constant,
+ r0 = self.rest_length,
+ range_ = (0,100),
resolution = 0.01,
- maxForce = 10)
+ max_force = 10)
+
self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
+ elif len(ids) == 3:
+ ...
+ else:
+ pass
-class KhModel(ArbdModel):
+class KhModel(PolymerModel):
def __init__(self, polymers,
sequences = None,
+ rest_length = 3.8,
+ spring_constant = 2.3900574,
debye_length = 10,
damping_coefficient = 10,
idp_array = None,
@@ -269,19 +243,20 @@ class KhModel(ArbdModel):
[debye_length]: angstroms
[damping_coefficient]: ns
"""
- kwargs['timestep'] = 10e-6
- kwargs['cutoff'] = max(4*debye_length,20)
+ if 'timestep' not in kwargs: kwargs['timestep'] = 10e-6
+ if 'cutoff' not in kwargs: kwargs['cutoff'] = max(4*debye_length,20)
if 'decomp_period' not in kwargs:
kwargs['decomp_period'] = 1000
+ self.rest_length = rest_length
+ self.spring_constant = spring_constant
+
""" Assign sequences """
if sequences is None:
raise NotImplementedError("KhModel must be provided a sequences argument")
- self.polymer_group = PolymerGroup(polymers)
- self.sequences = sequences
- ArbdModel.__init__(self, [], **kwargs)
+ PolymerModel.__init__(self, polymers, sequences, monomers_per_bead_group=1, **kwargs)
""" Update type diffusion coefficients """
@@ -289,37 +264,22 @@ class KhModel(ArbdModel):
self.set_damping_coefficient( damping_coefficient )
""" Set up nonbonded interactions """
- self.kh_nonbonded = KhNonbonded(debye_length)
+ nonbonded = KhNonbonded(debye_length)
for t in all_types:
- self._add_nonbonded_interaction(t)
+ self._add_nonbonded_interaction(nonbonded, t)
- """ Generate beads """
- self.generate_beads()
-
- def _add_nonbonded_interaction(self, type_):
+ def _add_nonbonded_interaction(self, interaction, type_):
i = self.types.index(type_) if type_ in self.types else 0
for j in range(i,len(self.types)):
t = self.types[j]
- self.useNonbondedScheme( self.kh_nonbonded, typeA=type_, typeB=t )
-
- def update_splines(self, coords):
- i = 0
- for p in self.polymer_group.polymers:
- n = p.num_monomers
- p.set_splines(np.linspace(0,1,n), coords[i:i+n])
- i += n
-
- self.clear_all()
- self.generate_beads()
- ## TODO Apply restraints, etc
-
- def generate_beads(self):
- self.peptides = [KhBeadsFromPolymer(p,s)
- for p,s in zip(self.polymer_group.polymers,self.sequences)]
-
- for s in self.peptides:
- self.add(s)
- s._generate_beads()
+ self.add_nonbonded_interaction( interaction, typeA=type_, typeB=t )
+
+ def _generate_polymer_beads(self, polymer, sequence):
+ return KhBeads(polymer, sequence,
+ rest_length = self.rest_length,
+ spring_constant = self.spring_constant,
+ monomers_per_bead_group = self.monomers_per_bead_group,
+ )
def set_damping_coefficient(self, damping_coefficient):
for t in self.types:
diff --git a/arbdmodel/onck_polymer_model.py b/arbdmodel/onck_polymer_model.py
index 9a59c1de55db6ee97edf62faa186ddc25fc6225c..34cc91c230ef47b349d3f880a8aeed56ece3a7a0 100644
--- a/arbdmodel/onck_polymer_model.py
+++ b/arbdmodel/onck_polymer_model.py
@@ -6,10 +6,9 @@ import sys
## Local imports
-from . import ArbdModel, ParticleType, PointParticle, Group, get_resource_path
-from .polymer import PolymerSection, PolymerGroup
-from .interactions import NonbondedScheme, HarmonicBond, HarmonicAngle, HarmonicDihedral
-from .coords import quaternion_to_matrix
+from . import logger, ParticleType, PointParticle, get_resource_path
+from .polymer import PolymerBeads, PolymerModel
+from .interactions import AbstractPotential, HarmonicBond
"""Define particle types"""
_types = dict(
@@ -120,17 +119,15 @@ _types = dict(
for k,t in _types.items():
t.resname = t.name
-class OnckNonbonded(NonbondedScheme):
- def __init__(self, debye_length=10, resolution=0.1, rMin=0):
- NonbondedScheme.__init__(self, typesA=None, typesB=None,
- resolution=resolution, rMin=rMin)
+class OnckNonbonded(AbstractPotential):
+ def __init__(self, debye_length=10, resolution=0.1, range_=(0,None)):
+ AbstractPotential.__init__(self, resolution=resolution, range_=range_)
self.debye_length = debye_length
- self.maxForce = 50
- # self.maxForce = 100
- # self.maxForce = None
+ self.max_force = 50
- def potential(self, r, typeA, typeB):
+ def potential(self, r, types):
""" Electrostatics """
+ typeA, typeB = types
ld = self.debye_length
q1 = typeA.charge
q2 = typeB.charge
@@ -155,33 +152,22 @@ class OnckNonbonded(NonbondedScheme):
s = r<=sigma
u_lj[s] = epsilon_rep*r8[s] - epsilon*(4*r6[s]-1)/3
u_lj[r>25] = 0
-
-
+
u = u_elec + u_lj
- u[0] = u[1] # Remove NaN
-
- maxForce = self.maxForce
- if maxForce is not None:
- assert(maxForce > 0)
- f = np.diff(u)/np.diff(r)
- f[f>maxForce] = maxForce
- f[f<-maxForce] = -maxForce
- u[0] = 0
- u[1:] = np.cumsum(f*np.diff(r))
-
- u = u-u[-1]
-
return u
-class OnckBeadsFromPolymer(Group):
- """ units "8038 kJ / (N_A nm**2)" "0.5 * kcal_mol/AA**2" """
- peptide_bond = HarmonicBond(k = 38.422562,
- r0 = 3.8,
- rRange = (0,500),
- resolution = 0.01,
- maxForce = 10)
+class OnckBeads(PolymerBeads):
+
+
+ def __init__(self, polymer, sequence=None,
+ spring_constant = 38.422562, # units "8038 kJ / (N_A nm**2)" "0.5 * kcal_mol/AA**2"
+ rest_length=3.8, **kwargs):
- def __init__(self, polymer, sequence=None, **kwargs):
+ self.peptide_bond = HarmonicBond(k = spring_constant,
+ r0 = rest_length,
+ range_ = (0,100),
+ resolution = 0.01,
+ max_force = 10)
if sequence is None:
raise NotImplementedError
@@ -190,38 +176,22 @@ class OnckBeadsFromPolymer(Group):
self.polymer = polymer
self.sequence = sequence
- for prop in ('segname','chain'):
- if prop not in kwargs:
- # import pdb
- # pdb.set_trace()
- try:
- self.__dict__[prop] = polymer.__dict__[prop]
- except:
- pass
+ self.spring_constant = spring_constant
+ PolymerBeads.__init__(self, polymer, sequence, rest_length=rest_length, **kwargs)
+
+ assert(self.monomers_per_bead_group == 1)
if len(sequence) != polymer.num_monomers:
raise ValueError("Length of sequence does not match length of polymer")
- Group.__init__(self, **kwargs)
-
- def _clear_beads(self):
- ...
+
- def _generate_beads(self):
- for i in range(self.polymer.num_monomers):
- c = self.polymer.monomer_index_to_contour(i)
- r = self.polymer.contour_to_position(c)
- s = self.sequence[i]
-
- bead = PointParticle(_types[s], r,
- name = s,
- resid = i+1)
- self.add(bead)
-
- ## Two consecutive monomers
- for i in range(len(self.children)-1):
- b1,b2 = [self.children[i+j] for j in range(2)]
- bond = OnckBeadsFromPolymer.peptide_bond
- self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
+ def _generate_ith_bead_group(self, i, r, o):
+ s = self.sequence[i]
+ return PointParticle(_types[s], r,
+ name = s,
+ resid = i+1)
+
+ def _join_adjacent_bead_groups(self, ids):
def bead_to_type(bead):
if bead.type_.name == 'PRO':
@@ -231,28 +201,34 @@ class OnckBeadsFromPolymer(Group):
else:
return 'X'
- ## Three consecutive monomers
- for i in range(len(self.children)-2):
- b1,b2,b3 = [self.children[i+j] for j in range(3)]
- t1,t2,t3 = ([bead_to_type(b) for b in (b1,b2,b3)])
+ ## Two consecutive groups
+ if len(ids) == 2:
+ b1,b2 = [self.children[i] for i in ids]
+ """ units "10 kJ/N_A" kcal_mol """
+ bond = self.peptide_bond
+ self.add_bond( i=b1, j=b2, bond = bond, exclude=True )
+ elif len(ids) == 3:
+ b1,b2,b3 = [self.children[i] for i in ids]
+ t1,t2,t3 = [bead_to_type(b) for b in (b1,b2,b3)]
filename = 'onck_model_potentials/bend_O{}{}.txt'.format(
- t2,'P' if t3 == 'P' else 'Y' )
+ t2, 'P' if t3 == 'P' else 'Y' )
self.add_angle( i=b1, j=b2, k=b3,
angle = get_resource_path(filename) )
self.add_exclusion( i=b1, j=b3 )
-
- ## Four consecutive monomers
- for i in range(len(self.children)-3):
- b1,b2,b3,b4 = [self.children[i+j] for j in range(4)]
- t1,t2,t3,t4 = ([bead_to_type(b) for b in (b1,b2,b3,b4)])
+ elif len(ids) == 4:
+ ## Four consecutive monomers
+ b1,b2,b3,b4 = [self.children[i] for i in ids]
+ t1,t2,t3,t4 = [bead_to_type(b) for b in (b1,b2,b3,b4)]
filename = 'onck_model_potentials/dih_{}{}.txt'.format(t2,t3)
self.add_dihedral( i=b1, j=b2, k=b3, l=b4,
dihedral = get_resource_path(filename) )
self.add_exclusion( i=b1, j=b4 )
+ else:
+ raise Exception('Programming error!')
-class OnckModel(ArbdModel):
+class OnckModel(PolymerModel):
def __init__(self, polymers,
sequences = None,
debye_length = 10,
@@ -265,10 +241,11 @@ class OnckModel(ArbdModel):
[damping_coefficient]: ns
"""
if debye_length != 10:
- print("""WARNING: you are deviated from the model published by Onck by choosing a debye length != 1 nm.
+ logger.warning("""Deviating from the model published by Onck by choosing a debye length != 1 nm.
Be advised that the non-bonded cutoff is simply set to 5 * debye_length, but this is not necessarily prescribed by the model.""")
- kwargs['timestep'] = 20e-6
- kwargs['cutoff'] = max(5*debye_length,25)
+
+ if 'timestep' not in kwargs: kwargs['timestep'] = 20e-6
+ if 'cutoff' not in kwargs: kwargs['cutoff'] = max(5*debye_length,25)
if 'decomp_period' not in kwargs:
kwargs['decomp_period'] = 1000
@@ -277,9 +254,7 @@ class OnckModel(ArbdModel):
if sequences is None:
raise NotImplementedError("OnckModel must be provided a sequences argument")
- self.polymer_group = PolymerGroup(polymers)
- self.sequences = sequences
- ArbdModel.__init__(self, [], **kwargs)
+ PolymerModel.__init__(self, polymers, sequences, monomers_per_bead_group=1, **kwargs)
""" Update type diffusion coefficients """
self.types = all_types = [t for key,t in _types.items()]
@@ -287,33 +262,18 @@ class OnckModel(ArbdModel):
""" Set up nonbonded interactions """
nonbonded = OnckNonbonded(debye_length)
- for i in range(len(all_types)):
- t1 = all_types[i]
- for j in range(i,len(all_types)):
- t2 = all_types[j]
- self.useNonbondedScheme( nonbonded, typeA=t1, typeB=t2 )
+ for t in all_types:
+ self._add_nonbonded_interaction(nonbonded, t)
- """ Generate beads """
- self.generate_beads()
-
- def update_splines(self, coords):
- i = 0
- for p in self.polymer_group.polymers:
- n = p.num_monomers
- p.set_splines(np.linspace(0,1,n), coords[i:i+n])
- i += n
-
- self.clear_all()
- self.generate_beads()
- ## TODO Apply restraints, etc
-
- def generate_beads(self):
- self.peptides = [OnckBeadsFromPolymer(p,s)
- for p,s in zip(self.polymer_group.polymers,self.sequences)]
-
- for s in self.peptides:
- self.add(s)
- s._generate_beads()
+ def _add_nonbonded_interaction(self, interaction, type_):
+ i = self.types.index(type_) if type_ in self.types else 0
+ for t in self.types[i:]:
+ self.add_nonbonded_interaction( interaction, typeA=type_, typeB=t )
+
+ def _generate_polymer_beads(self, polymer, sequence):
+ return OnckBeads(polymer, sequence,
+ monomers_per_bead_group = self.monomers_per_bead_group,
+ )
def set_damping_coefficient(self, damping_coefficient):
for t in self.types:
diff --git a/arbdmodel/resources/onck_model_potentials/bend_OGP.txt b/arbdmodel/resources/onck_model_potentials/bend_OGP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..52bfc10bfd257dbb370e4f878e1ba9296edc3634
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OGP.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/bend_OGY.txt b/arbdmodel/resources/onck_model_potentials/bend_OGY.txt
new file mode 100755
index 0000000000000000000000000000000000000000..4055bb24d343ddc7c95e4bef37dc3b3f1a2c5eef
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OGY.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/bend_OPP.txt b/arbdmodel/resources/onck_model_potentials/bend_OPP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..18f98082d59d5dd10948d489becd58ff151bc8c5
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OPP.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/bend_OPY.txt b/arbdmodel/resources/onck_model_potentials/bend_OPY.txt
new file mode 100755
index 0000000000000000000000000000000000000000..d9c4ec115072ce9b06cd567f08863c19720f7764
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OPY.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/bend_OXP.txt b/arbdmodel/resources/onck_model_potentials/bend_OXP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..ab569ea79079f0bb5602f3e39b211d59bf9f9b33
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OXP.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/bend_OXY.txt b/arbdmodel/resources/onck_model_potentials/bend_OXY.txt
new file mode 100755
index 0000000000000000000000000000000000000000..01631811bebb862a85c2260830ffcd22fbab9d93
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/bend_OXY.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_GG.txt b/arbdmodel/resources/onck_model_potentials/dih_GG.txt
new file mode 100755
index 0000000000000000000000000000000000000000..972aeb8d88cd47d2cba40ec3c15fd268b9b5b5b3
--- /dev/null
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_GP.txt b/arbdmodel/resources/onck_model_potentials/dih_GP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..c12924ad9665aeea247867c8f1f147be6b666134
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_GP.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_GX.txt b/arbdmodel/resources/onck_model_potentials/dih_GX.txt
new file mode 100755
index 0000000000000000000000000000000000000000..a15d81c018c5e7957316a8cd663a22c0a3d71155
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_GX.txt
@@ -0,0 +1,36002 @@
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_PG.txt b/arbdmodel/resources/onck_model_potentials/dih_PG.txt
new file mode 100755
index 0000000000000000000000000000000000000000..494e03e5a824e524f2b04b288297e4534b35b21e
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_PG.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_PP.txt b/arbdmodel/resources/onck_model_potentials/dih_PP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..54a250549bfc9c04258766c5b4a702388990bbee
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_PP.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_PX.txt b/arbdmodel/resources/onck_model_potentials/dih_PX.txt
new file mode 100755
index 0000000000000000000000000000000000000000..635547743660c5df9bae8a3bc518642f28555955
--- /dev/null
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_XG.txt b/arbdmodel/resources/onck_model_potentials/dih_XG.txt
new file mode 100755
index 0000000000000000000000000000000000000000..e1c246fe974744e25a4e7b10e163b0e807be201a
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_XG.txt
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_XP.txt b/arbdmodel/resources/onck_model_potentials/dih_XP.txt
new file mode 100755
index 0000000000000000000000000000000000000000..cba2e75ce3955cb863d8f82b0936258ba471d58a
--- /dev/null
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diff --git a/arbdmodel/resources/onck_model_potentials/dih_XX.txt b/arbdmodel/resources/onck_model_potentials/dih_XX.txt
new file mode 100755
index 0000000000000000000000000000000000000000..ed808c859675a7d0501810f9fceff9bb8b498431
--- /dev/null
+++ b/arbdmodel/resources/onck_model_potentials/dih_XX.txt
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diff --git a/arbdmodel/ssdna_two_bead.py b/arbdmodel/ssdna_two_bead.py
index 98ffb6e4ab23dc977a810d1b1ae932f19ffabf16..5803b74dad32eb27a89a544aea9f235eb73a9832 100644
--- a/arbdmodel/ssdna_two_bead.py
+++ b/arbdmodel/ssdna_two_bead.py
@@ -3,10 +3,9 @@ import numpy as np
import sys
## Local imports
-from . import ArbdModel, ParticleType, PointParticle, Group, get_resource_path
-from .polymer import PolymerSection, PolymerGroup
-from .interactions import TabulatedPotential, HarmonicBond, HarmonicAngle, HarmonicDihedral
-from .coords import quaternion_to_matrix
+from . import logger, ParticleType, PointParticle, Group, get_resource_path
+from .polymer import PolymerBeads, PolymerModel
+from .interactions import TabulatedNonbonded, HarmonicBond, HarmonicAngle, HarmonicDihedral
"""Define particle types"""
@@ -26,36 +25,33 @@ _B = ParticleType("B",
nts = 0.5 # made compatible with nbPot
)
-class DnaStrandFromPolymer(Group):
+class DnaStrandBeads(PolymerBeads):
p = PointParticle(_P, (0,0,0), "P")
b = PointParticle(_B, (3,0,1), "B")
nt = Group( name = "nt", children = [p,b])
nt.add_bond( i=p, j=b, bond = get_resource_path('two_bead_model/BPB.dat'), exclude = True )
- def __init__(self, polymer, **kwargs):
+ def __init__(self, polymer, sequence=None, **kwargs):
self.polymer = polymer
- Group.__init__(self, **kwargs)
+ if sequence is not None and sequence != 'T'*len(sequence):
+ logger.warn('Sequence given to DNA model does not appear to be poly(dT)')
+ PolymerBeads.__init__(self, polymer, sequence, **kwargs)
+ assert(self.monomers_per_bead_group == 1)
+
+ def _generate_ith_bead_group(self, i, r, o):
+ new = DnaStrandBeads.nt.duplicate()
+ new.orientation = o
+ new.position = r
+ new.resid=i+1
+ return new
+
+ def _join_adjacent_bead_groups(self, ids):
+ nts = self.children
- def _clear_beads(self):
- ...
-
- def _generate_beads(self):
- nts = self.nts = self.children
-
- for i in range(self.polymer.num_monomers):
- c = self.polymer.monomer_index_to_contour(i)
- r = self.polymer.contour_to_position(c)
- o = self.polymer.contour_to_orientation(c)
-
- new = DnaStrandFromPolymer.nt.duplicate()
- new.orientation = o
- new.position = r
- self.add(new)
-
- ## Two consecutive nts
- for i in range(len(nts)-1):
- p1,b1 = nts[i].children
- p2,b2 = nts[i+1].children
+ ## Two consecutive groups
+ if len(ids) == 2:
+ p1,b1 = nts[ids[0]].children
+ p2,b2 = nts[ids[1]].children
self.add_bond( i=b1, j=p2, bond = get_resource_path('two_bead_model/BBP.dat'), exclude=True )
self.add_bond( i=p1, j=p2, bond = get_resource_path('two_bead_model/BPP.dat'), exclude=True )
self.add_angle( i=p1, j=p2, k=b2, angle = get_resource_path('two_bead_model/p1p2b2.dat') )
@@ -64,25 +60,25 @@ class DnaStrandFromPolymer(Group):
self.add_exclusion( i=b1, j=b2 )
self.add_exclusion( i=p1, j=b2 )
- ## Three consecutive nts
- for i in range(len(nts)-2):
- p1,b1 = nts[i].children
- p2,b2 = nts[i+1].children
- p3,b3 = nts[i+2].children
+ elif len(ids) == 3:
+ p1,b1 = nts[ids[0]].children
+ p2,b2 = nts[ids[1]].children
+ p3,b3 = nts[ids[2]].children
self.add_angle( i=p1, j=p2, k=p3, angle = get_resource_path('two_bead_model/p1p2p3.dat') )
self.add_angle( i=b1, j=p2, k=p3, angle = get_resource_path('two_bead_model/b1p2p3.dat') )
self.add_dihedral( i=b1, j=p2, k=p3, l=b3, dihedral = get_resource_path('two_bead_model/b1p2p3b3.dat') )
self.add_exclusion( i=p1, j=p3 )
self.add_exclusion( i=b1, j=p3 )
- ## Four consecutive nts
- for i in range(len(nts)-3):
- p1,b1 = nts[i].children
- p2,b2 = nts[i+1].children
- p3,b3 = nts[i+2].children
- p4,b4 = nts[i+3].children
+ elif len(ids) == 4:
+ p1,b1 = nts[ids[0]].children
+ p2,b2 = nts[ids[1]].children
+ p3,b3 = nts[ids[2]].children
+ p4,b4 = nts[ids[3]].children
self.add_dihedral( i=p1, j=p2, k=p3, l=p4, dihedral = get_resource_path('two_bead_model/p0p1p2p3.dat') )
-
+ else:
+ raise Exception("Programming error; should not be here")
+
def _apply_grids(self):
for p in self.polymer:
...
@@ -155,32 +151,29 @@ class DnaStrandFromPolymer(Group):
# parent.add_angle( i=p11, j=p12, k=p13, angle=HarmonicAngle(kAngle,150.0) )
# parent.add_angle( i=p21, j=p22, k=p23, angle=HarmonicAngle(kAngle,150.0) )
-class DnaModel(ArbdModel):
+class DnaModel(PolymerModel):
def __init__(self, polymers,
+ sequences = None,
DEBUG=False,
**kwargs):
- kwargs['timestep'] = 20e-6
- kwargs['cutoff'] = 35
+ if 'timestep' not in kwargs: kwargs['timestep'] = 20e-6
+ if 'cutoff' not in kwargs: kwargs['cutoff'] = 35
- self.polymer_group = PolymerGroup(polymers)
- self.strands = [DnaStrandFromPolymer(p) for p in self.polymer_group.polymers]
-
- ArbdModel.__init__(self, self.strands, **kwargs)
-
- self.useNonbondedScheme( TabulatedPotential(get_resource_path('two_bead_model/NBBB.dat')), typeA=_B, typeB=_B )
- self.useNonbondedScheme( TabulatedPotential(get_resource_path('two_bead_model/NBPB.dat')), typeA=_P, typeB=_B )
- self.useNonbondedScheme( TabulatedPotential(get_resource_path('two_bead_model/NBPP.dat')), typeA=_P, typeB=_P )
+ PolymerModel.__init__(self, polymers, sequences, monomers_per_bead_group=1, **kwargs)
+ self.strands = self.children # make a nice alias
+
+ self.add_nonbonded_interaction( TabulatedNonbonded(get_resource_path('two_bead_model/NBBB.dat')), typeA=_B, typeB=_B )
+ self.add_nonbonded_interaction( TabulatedNonbonded(get_resource_path('two_bead_model/NBPB.dat')), typeA=_P, typeB=_B )
+ self.add_nonbonded_interaction( TabulatedNonbonded(get_resource_path('two_bead_model/NBPP.dat')), typeA=_P, typeB=_P )
self.generate_beads()
- def generate_beads(self):
- for s in self.strands:
- s._generate_beads()
+ def _generate_polymer_beads(self, polymer, sequence):
+ return DnaStrandBeads( polymer, sequence )
-
-
if __name__ == "__main__":
+ """ ## old code
strands = []
for i in range(5,60,5):
@@ -202,3 +195,4 @@ if __name__ == "__main__":
zip( np.random.uniform(size=3), model.dimensions )] )
model.simulate( output_name = 'many-strands', output_period=1e4, num_steps=1e6 )
+ """