From c69ce7b89e0ffb66b26d6b2f6caf041074aa120a Mon Sep 17 00:00:00 2001 From: KuangYu Date: Thu, 9 Jun 2022 21:22:23 +0800 Subject: [PATCH 1/3] Improve docstrings in sgnn --- dmff/admp/mbpol_intra.py | 51 +--- dmff/sgnn/gnn.py | 172 ++++++++----- dmff/sgnn/graph.py | 526 +++++++++++++++++++++++---------------- examples/sgnn/run.py | 4 +- examples/sgnn/test.py | 4 +- examples/sgnn/train.py | 4 +- 6 files changed, 423 insertions(+), 338 deletions(-) diff --git a/dmff/admp/mbpol_intra.py b/dmff/admp/mbpol_intra.py index 7b1ffff56..c850b0acc 100755 --- a/dmff/admp/mbpol_intra.py +++ b/dmff/admp/mbpol_intra.py @@ -1,4 +1,3 @@ - import sys import numpy as np import jax.numpy as jnp @@ -10,8 +9,6 @@ from dmff.admp.parser import * from jax import vmap import time -#from admp.multipole import convert_cart2harm -#from jax_md import partition, space #const f5z = 0.999677885 @@ -467,12 +464,14 @@ def onebodyenergy(positions, box): @vmap @jit_condition(static_argnums={}) -def onebody_kernel(x1, x2, x3, Va, Vb, efac): +def onebody_kernel(x1, x2, x3, Va, Vb, efac): + a = jnp.arange(-1,15) + a = a.at[0].set(0) const = jnp.array([0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]) CONST = jnp.array([const,const,const]) - list1 = jnp.array([x1**i for i in range(-1, 15)]) - list2 = jnp.array([x2**i for i in range(-1, 15)]) - list3 = jnp.array([x3**i for i in range(-1, 15)]) + list1 = jnp.array([x1**i for i in a]) + list2 = jnp.array([x2**i for i in a]) + list3 = jnp.array([x3**i for i in a]) fmat = jnp.array([list1, list2, list3]) fmat *= CONST F1 = jnp.sum(fmat[0].T * matrix1, axis=1) # fmat[0][inI] 1*245 @@ -489,41 +488,3 @@ def onebody_kernel(x1, x2, x3, Va, Vb, efac): e1 *= cal2joule # conver cal 2 j return e1 - -def validation(pdb): - xml = 'mpidwater.xml' - pdbinfo = read_pdb(pdb) - serials = pdbinfo['serials'] - names = pdbinfo['names'] - resNames = pdbinfo['resNames'] - resSeqs = pdbinfo['resSeqs'] - positions = pdbinfo['positions'] - box = pdbinfo['box'] # a, b, c, α, β, γ - charges = pdbinfo['charges'] - positions = jnp.asarray(positions) - lx, ly, lz, _, _, _ = box - box = jnp.eye(3)*jnp.array([lx, ly, lz]) - - mScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - pScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - dScales = jnp.array([0.0, 0.0, 0.0, 1.0, 1.0]) - - rc = 4 # in Angstrom - ethresh = 1e-4 - - n_atoms = len(serials) - - # compute intra - - - grad_E1 = value_and_grad(onebodyenergy,argnums=(0)) - ene, force = grad_E1(positions, box) - print(ene,force) - return - - -# below is the validation code -if __name__ == '__main__': - validation(sys.argv[1]) - - diff --git a/dmff/sgnn/gnn.py b/dmff/sgnn/gnn.py index 37d49a6ff..8835fe50c 100755 --- a/dmff/sgnn/gnn.py +++ b/dmff/sgnn/gnn.py @@ -1,22 +1,54 @@ -#!/usr/bin/env python -import sys -import numpy as np -import jax.numpy as jnp -import jax.lax as lax -from jax import vmap, value_and_grad -import jax.nn.initializers -from dmff.utils import jit_condition -from dmff.sgnn.graph import MAX_VALENCE -from dmff.sgnn.graph import TopGraph, from_pdb import pickle import re +import sys from collections import OrderedDict from functools import partial -class MolGNN: - - def __init__(self, G, n_layers=(3, 2), sizes=[(40, 20, 20), (20, 10)], nn=1, - sigma=162.13039087945623, mu=117.41975505778706, seed=12345): +import jax.lax as lax +import jax.nn.initializers +import jax.numpy as jnp +import numpy as np +from dmff.sgnn.graph import MAX_VALENCE, TopGraph, from_pdb +from dmff.utils import jit_condition +from jax import value_and_grad, vmap + + +class MolGNNForce: + + def __init__(self, + G, + n_layers=(3, 2), + sizes=[(40, 20, 20), (20, 10)], + nn=1, + sigma=162.13039087945623, + mu=117.41975505778706, + seed=12345): + """ Constructor for MolGNNForce + + Parameters + ---------- + G: TopGraph object + The topological graph object, created using dmff.sgnn.graph.TopGraph + n_layers: int tuple, optional + Number of hidden layers before and after message passing + default = (3, 2) + sizes: [tuple, tuple], optional + sizes (numbers of hidden neurons) of the network before and after message passing + default = [(40, 20, 20), (20, 10)] + nn: int, optional + size of the subgraphs, i.e., how many neighbors to include around the central bond + default = 1 + sigma: float, optional + final scaling factor of the energy. + default = 162.13039087945623 + mu: float, optional + a constant shift + the final total energy would be ${(E_{NN} + \mu) * \sigma} + seed: int: optional + random seed used in network initialization + default = 12345 + + """ self.nn = nn self.G = G self.G.get_all_subgraphs(nn, typify=True) @@ -29,17 +61,18 @@ def __init__(self, G, n_layers=(3, 2), sizes=[(40, 20, 20), (20, 10)], nn=1, dim_in = G.n_features initializer = jax.nn.initializers.he_uniform() for i_nn, n_layers in enumerate(n_layers): - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn params[nn_name + '.weight'] = [] params[nn_name + '.bias'] = [] for i_layer in range(n_layers): - layer_name = nn_name + '.' + '%d'%i_layer + layer_name = nn_name + '.' + '%d' % i_layer dim_out = sizes[i_nn][i_layer] # params[nn_name+'.weight'].append(jnp.array(np.random.random((dim_out, dim_in)))) # params[nn_name+'.bias'].append(jnp.array(np.random.random(dim_out))) key, subkey = jax.random.split(key) - params[nn_name+'.weight'].append(initializer(subkey, (dim_out, dim_in))) - params[nn_name+'.bias'].append(jnp.zeros(dim_out)) + params[nn_name + '.weight'].append( + initializer(subkey, (dim_out, dim_in))) + params[nn_name + '.bias'].append(jnp.zeros(dim_out)) dim_in = dim_out key, subkey = jax.random.split(key) params['fc_final.weight'] = jnp.array(initializer(subkey, (1, dim_in))) @@ -60,7 +93,8 @@ def forward(positions, box, params, nn): def fc0(f_in, params): f = f_in for i in range(self.n_layers[0]): - f = jnp.tanh(params['fc0.weight'][i].dot(f) + params['fc0.bias'][i]) + f = jnp.tanh(params['fc0.weight'][i].dot(f) + + params['fc0.bias'][i]) return f @jit_condition(static_argnums=()) @@ -68,13 +102,15 @@ def fc0(f_in, params): def fc1(f_in, params): f = f_in for i in range(self.n_layers[1]): - f = jnp.tanh(params['fc1.weight'][i].dot(f) + params['fc1.bias'][i]) + f = jnp.tanh(params['fc1.weight'][i].dot(f) + + params['fc1.bias'][i]) return f @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None), out_axes=(0)) def fc_final(f_in, params): - return params['fc_final.weight'].dot(f_in) + params['fc_final.bias'] + return params['fc_final.weight'].dot( + f_in) + params['fc_final.bias'] # @jit_condition(static_argnums=(3)) @partial(vmap, in_axes=(0, 0, None, None), out_axes=(0)) @@ -82,8 +118,9 @@ def message_pass(f_in, nb_connect, w, nn): if nn == 0: return f_in[0] elif nn == 1: - nb_connect0 = nb_connect[0:MAX_VALENCE-1] - nb_connect1 = nb_connect[MAX_VALENCE-1:2*(MAX_VALENCE-1)] + nb_connect0 = nb_connect[0:MAX_VALENCE - 1] + nb_connect1 = nb_connect[MAX_VALENCE - 1:2 * + (MAX_VALENCE - 1)] nb0 = jnp.sum(nb_connect0) nb1 = jnp.sum(nb_connect1) f = f_in[0] * (1 - jnp.heaviside(nb0, 0)*w - jnp.heaviside(nb1, 0)*w) + \ @@ -92,19 +129,32 @@ def message_pass(f_in, nb_connect, w, nn): return f features = fc0(features, params) - features = message_pass(features, self.G.nb_connect, params['w'], self.G.nn) + features = message_pass(features, self.G.nb_connect, params['w'], + self.G.nn) features = fc1(features, params) energies = fc_final(features, params) - + return self.G.weights.dot(energies)[0] * self.sigma + self.mu self.forward = partial(forward, nn=self.G.nn) - self.batch_forward = vmap(self.forward, in_axes=(0, 0, None), out_axes=(0)) + self.batch_forward = vmap(self.forward, + in_axes=(0, 0, None), + out_axes=(0)) - return + # provide the get_energy function, to be consistent with the other parts of DMFF + self.get_energy = self.forward + return def load_params(self, ifn): + """ Load the network parameters from saved file + + Parameters + ---------- + ifn: string + the input file name + + """ with open(ifn, 'rb') as ifile: params = pickle.load(ifile) for k in params.keys(): @@ -112,7 +162,7 @@ def load_params(self, ifn): # transform format keys = list(params.keys()) for i_nn in [0, 1]: - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn keys_weight = [] keys_bias = [] for k in keys: @@ -120,58 +170,44 @@ def load_params(self, ifn): keys_weight.append(k) elif re.search(nn_name + '.[0-9]+.bias', k) is not None: keys_bias.append(k) - if len(keys_weight) != self.n_layers[i_nn] or len(keys_bias) != self.n_layers[i_nn]: - sys.exit('Error while loading GNN params, inconsistent inputs with the GNN structure, check your input!') - params['%s.weight'%nn_name] = [] - params['%s.bias'%nn_name] = [] + if len(keys_weight) != self.n_layers[i_nn] or len( + keys_bias) != self.n_layers[i_nn]: + sys.exit( + 'Error while loading GNN params, inconsistent inputs with the GNN structure, check your input!' + ) + params['%s.weight' % nn_name] = [] + params['%s.bias' % nn_name] = [] for i_layer in range(self.n_layers[i_nn]): - k_w = '%s.%d.weight'%(nn_name, i_layer) - k_b = '%s.%d.bias'%(nn_name, i_layer) - params['%s.weight'%nn_name].append(params.pop(k_w, None)) - params['%s.bias'%nn_name].append(params.pop(k_b, None)) + k_w = '%s.%d.weight' % (nn_name, i_layer) + k_b = '%s.%d.bias' % (nn_name, i_layer) + params['%s.weight' % nn_name].append(params.pop(k_w, None)) + params['%s.bias' % nn_name].append(params.pop(k_b, None)) # params[nn_name] self.params = params - return - + return def save_params(self, ofn): + """ Save the network parameters to a pickle file + + Parameters + ---------- + ofn: string + the output file name + + """ # transform format params = {} params['w'] = self.params['w'] params['fc_final.weight'] = self.params['fc_final.weight'] params['fc_final.bias'] = self.params['fc_final.bias'] for i_nn in range(2): - nn_name = 'fc%d'%i_nn + nn_name = 'fc%d' % i_nn for i_layer in range(self.n_layers[i_nn]): - params[nn_name+'.%d.weight'%i_layer] = self.params[nn_name+'.weight'][i_layer] - params[nn_name+'.%d.bias'%i_layer] = self.params[nn_name+'.bias'][i_layer] + params[nn_name + '.%d.weight' % + i_layer] = self.params[nn_name + '.weight'][i_layer] + params[nn_name + + '.%d.bias' % i_layer] = self.params[nn_name + + '.bias'][i_layer] with open(ofn, 'wb') as ofile: pickle.dump(params, ofile) return - - -def validation(): - # params = load_params('benchmark/model1.pickle') - G = from_pdb('benchmark/peg4.pdb') - model = MolGNN(G, nn=1) - model.load_params('benchmark/model1.pickle') - E = model.forward(G.positions, G.box, model.params) - - with open('benchmark/set009_remove_nb2.pickle', 'rb') as ifile: - data = pickle.load(ifile) - - # pos = jnp.array(data['positions'][0:100]) - # box = jnp.tile(jnp.eye(3) * 50, (100, 1, 1)) - pos = jnp.array(data['positions'][0]) - box = jnp.eye(3) * 50 - - # energies = model.batch_forward(pos, box, model.params) - E, F = value_and_grad(model.forward, argnums=(0))(pos, box, model.params) - F = -F - print(E) - print(F) - - -if __name__ == '__main__': - validation() - diff --git a/dmff/sgnn/graph.py b/dmff/sgnn/graph.py index 5bd529136..c4cf25811 100755 --- a/dmff/sgnn/graph.py +++ b/dmff/sgnn/graph.py @@ -1,18 +1,17 @@ #!/usr/bin/env python +import copy import sys -import numpy as np +from functools import partial from itertools import permutations, product -import copy + import jax import jax.numpy as jnp -from jax import vmap -from dmff.utils import jit_condition -from dmff.admp.spatial import pbc_shift, v_pbc_shift -from dmff.admp.pairwise import distribute_v3, distribute_scalar -from functools import partial - - import MDAnalysis as mda +import numpy as np +from dmff.admp.pairwise import distribute_scalar, distribute_v3 +from dmff.admp.spatial import pbc_shift, v_pbc_shift +from dmff.utils import jit_condition +from jax import vmap ''' This module works on building graphs based on molecular topology @@ -36,49 +35,55 @@ # 'O': 3, # 'S': 4 # } -ATYPE_INDEX = { - 'H': 0, - 'C': 1, - 'O': 2 - } +ATYPE_INDEX = {'H': 0, 'C': 1, 'O': 2} N_ATYPES = len(ATYPE_INDEX.keys()) # used to compute equilibrium bond lengths -COVALENT_RADIUS = { - 'H': 0.31, - 'C': 0.76, - 'N': 0.71, - 'O': 0.66, - 'S': 1.05 - } +COVALENT_RADIUS = {'H': 0.31, 'C': 0.76, 'N': 0.71, 'O': 0.66, 'S': 1.05} # scaling parameters for feature calculations FSCALE_BOND = 10.0 FSCALE_ANGLE = 5.0 MAX_VALENCE = 4 -MAX_ANGLES_PER_SITE = MAX_VALENCE * (MAX_VALENCE-1) // 2 -MAX_DIHEDS_PER_BOND = (MAX_VALENCE-1) ** 2 +MAX_ANGLES_PER_SITE = MAX_VALENCE * (MAX_VALENCE - 1) // 2 +MAX_DIHEDS_PER_BOND = (MAX_VALENCE - 1)**2 # dimension of bond features DIM_BOND_FEATURES_GEOM = { - 'bonds': 2*MAX_VALENCE - 1, - 'angles0': MAX_VALENCE * (MAX_VALENCE-1) // 2, - 'angles1': MAX_VALENCE * (MAX_VALENCE-1) // 2, - 'diheds': (MAX_VALENCE - 1) ** 2 - } -DIM_BOND_FEATURES_GEOM_TOT = np.sum([DIM_BOND_FEATURES_GEOM[k] for k in DIM_BOND_FEATURES_GEOM.keys()]) + 'bonds': 2 * MAX_VALENCE - 1, + 'angles0': MAX_VALENCE * (MAX_VALENCE - 1) // 2, + 'angles1': MAX_VALENCE * (MAX_VALENCE - 1) // 2, + 'diheds': (MAX_VALENCE - 1)**2 +} +DIM_BOND_FEATURES_GEOM_TOT = np.sum( + [DIM_BOND_FEATURES_GEOM[k] for k in DIM_BOND_FEATURES_GEOM.keys()]) DIM_BOND_FEATURES_ATYPES = MAX_VALENCE * 2 * N_ATYPES class TopGraph: - ''' + """ This is the class that describes the topological graph that describes a molecule It contains both the topological and the geometrical information of the molecule And it is designed to compute the intramolecular energy using the sGNN model. - ''' + """ def __init__(self, list_atom_elems, bonds, positions=None, box=None): + """ Constructor for TopGraph + This construct a topological graph for a molecule + + Parameters + ---------- + list_atom_elems: list + a list that contains the element labels for each atom: ['O', 'H', 'H', ...] + bonds: array (Nb, 2) int + a list of indices that specify all bonds + positions: array (Na, 3) float + a list of atomic positions, in cartesian, angstrom + box: array (3, 3) float + the box dimension array, three periodic vectors arranged in rows + + """ self.list_atom_elems = list_atom_elems self.bonds = bonds self.n_atoms = len(list_atom_elems) @@ -93,14 +98,14 @@ def __init__(self, list_atom_elems, bonds, positions=None, box=None): self.box_inv = None return - def set_box(self, box): ''' Set the box information in the class - Inputs: - box: - 3 * 3: the box array, pbc vectors arranged in rows + Parameters + ---------- + box: array + 3 * 3: the box array, pbc vectors arranged in rows ''' self.box = box self.box_inv = jnp.linalg.inv(box) @@ -109,74 +114,84 @@ def set_box(self, box): self._propagate_attr('box_inv') return - def set_positions(self, positions, update_subgraph=True): ''' Set positions for the graph/subgraphs - Input: - positions: - n * 3, positions matrix - update_subgraph: - bool, if we should propogate the positions to the subgraphs or not + Parameters + ---------- + positions: array, float + n * 3, positions matrix + update_subgraph: optional bool (default True) + bool, if we should propogate the positions to the subgraphs or not ''' self.positions = positions if update_subgraph: self._update_subgraph_positions() return - def _propagate_attr(self, attr): ''' Propogate the attribute of the parent subgraph to each subgraphs + + Parameters + ---------- + attr: string + attributes to distribute ''' # propagate the attribute from the parent graph to the subgraphs for ig in range(self.n_subgraphs): setattr(self.subgraphs[ig], attr, getattr(self, attr)) return - def _build_connectivity(self): ''' Build the connnectivity map in the graph, using the self.bonds information + This function initializes the self.connectivity attributes, which is a + N * N int array that marks the connectivity between all atoms. ''' self.connectivity = np.zeros((self.n_atoms, self.n_atoms), dtype=int) for i, j in self.bonds: self.connectivity[i, j] = 1 self.connectivity[j, i] = 1 - return - + return def _get_valences(self): ''' Generate the valence number of each atom in the graph + Initializes the self.valences attributes ''' if hasattr(self, 'connectivity'): self.valences = np.sum(self.connectivity, axis=1) else: sys.exit('Error in generating valences: build connectivity first!') - - def get_all_subgraphs(self, nn, type_center='bond', typify=True, id_chiral=True): + def get_all_subgraphs(self, + nn, + type_center='bond', + typify=True, + id_chiral=True): ''' Construct all subgraphs from the parent graph, each subgraph contains a central bond/atom and its nn'th nearest neighbors. We can choose whether to focus on bonds or focus on atoms You can also choose wheter to typify the atoms in the subgraphs and build canonical orders - Inputs: - nn: - int, size of the subgraph, - type_center: - str, 'bond' or 'atom', focus on bond or atom? - typify: - bool: whether to typify the subgraphs? - id_chiral: - bool: while typifying the atoms, whether distinguish chiralities of hydrogens? - In particular, in cases like C-ABH2, should we dinstinguish the two hydrogens? - - Output: - self.subgraphs: - a list of subgraph objects + Parameters + ---------- + nn: int + size of the subgraph + type_center: string, optional + bond' or 'atom', focus on bond or atom? + typify: bool, optional + whether to typify the subgraphs? + id_chiral: bool, optional + while typifying the atoms, whether distinguish chiralities of hydrogens? + In particular, in cases like C-ABH2, should we dinstinguish the two hydrogens? + + Returns + ---------- + self.subgraphs: + a list of subgraph objects ''' self.subgraphs = [] if type_center == 'atom': @@ -197,7 +212,6 @@ def get_all_subgraphs(self, nn, type_center='bond', typify=True, id_chiral=True) g.get_canonical_orders_wt_permutation_grps() return - def _update_subgraph_positions(self): ''' pass the positions in the parent graph to subgraphs @@ -206,47 +220,49 @@ def _update_subgraph_positions(self): g.positions = distribute_v3(self.positions, g.map_sub2parent) return - def get_subgraph(self, i_center, nn, type_center='bond'): ''' Construct a subgraph centered on a certain position - Input: - i_center: - int, number of the central bond/atoms - nn: - int, number of neighbors - type_center: - str, bond/atom ? - - Output: - g: - the subgraph + Parameters + ---------- + i_center: int + number of the central bond/atoms + nn: int + number of neighbors + type_center: string + do we build the the subgraphs centered on bonds or atoms ? + + Returns + ---------- + g: + the subgraph ''' return TopSubGraph(self, i_center, nn, type_center) - def typify_atom(self, i, depth=0, excl=None): ''' Typify atom in in the graph Use a recursive typification algorithm, similar to MNA in openbabel - Input: - i: - int, the index of the atom to typify - depth: - int, depth of recursion - excl: - the exclusion atom idex, only used for recursion + Parameters + ---------- + i: int + the index of the atom to typify + depth: int + depth of recursion + excl: + the exclusion atom index, only used for recursion ''' if depth == 0: return self.list_atom_elems[i] - else: # recursive execution + else: # recursive execution atype = self.list_atom_elems[i] atype_nbs = [] for j in np.where(self.connectivity[i] == 1)[0]: if j != excl: - atype_nbs.append(self.typify_atom(j, depth=depth-1, excl=i)) + atype_nbs.append( + self.typify_atom(j, depth=depth - 1, excl=i)) atype_nbs.sort() if len(atype_nbs) == 0: return atype @@ -254,10 +270,18 @@ def typify_atom(self, i, depth=0, excl=None): atype = atype + '-(' + ','.join(atype_nbs) + ')' return atype - def typify_all_atoms(self, depth=0): ''' - Typify all atoms in graph + Typify all atoms in graph using a recursive typification algorithm + Simular to NMA in openbabel. + This function initializes the self.atom_types attribute + + Parameters + ---------- + depth: int, optional + the depth of the recursion + that is, how many neighbors to use for the typification of the central atom? + ''' self.atom_types = [] for i in range(self.n_atoms): @@ -265,39 +289,43 @@ def typify_all_atoms(self, depth=0): self.atom_types = np.array(self.atom_types, dtype="object") return - def typify_subgraph(self, i): ''' - Do typification to subgraph i + Do atom typification for subgraph i the depth is set to be 2*nn + 4, that is the largest possible size of subgraphs + + Parameters + ---------- + i: int + the index of the subgraph to typify + ''' - self.subgraphs[i].typify_all_atoms(depth=(2*self.nn+4)) + self.subgraphs[i].typify_all_atoms(depth=(2 * self.nn + 4)) return - def typify_all_subgraphs(self): ''' - Do typification to all subgraphs + Do atom typification for all subgraphs ''' for i_subgraph in range(self.n_subgraphs): self.typify_subgraph(i_subgraph) return - def _add_chirality_labels(self, verbose=False): ''' - This subroutine add labels to distinguish hydrogens in ABCH2 + This subroutine add chirality labels to distinguish hydrogens in ABCH2 It uses the position info to identify the chirality of the H + It modifies the self.atom_types attribute ''' for i in range(self.n_atoms): neighbors = np.where(self.connectivity[i] == 1)[0] if len(neighbors) != 4: continue labels = self.atom_types[neighbors] - flags = np.array([labels==labels[i] for i in range(4)]) + flags = np.array([labels == labels[i] for i in range(4)]) flags1 = flags.sum(axis=1) - if np.sum(flags) == 6: # C-ABH2 - filter_H = (flags.sum(axis=1)==2) + if np.sum(flags) == 6: # C-ABH2 + filter_H = (flags.sum(axis=1) == 2) j, k = neighbors[np.where(filter_H)[0]] l, m = neighbors[np.where(np.logical_not(filter_H))[0]] ti, tj, tk, tl, tm = self.atom_types[[i, j, k, l, m]] @@ -317,7 +345,6 @@ def _add_chirality_labels(self, verbose=False): self.atom_types[k] += 'R' return - def set_internal_coords_indices(self): ''' This method go over the graph and search for all bonds, angles, diheds @@ -343,28 +370,31 @@ def set_internal_coords_indices(self): for i in range(self.n_atoms): neighbors = np.where(self.connectivity[i] == 1)[0] for jj, j in enumerate(neighbors): - for kk, k in enumerate(neighbors[jj+1:]): + for kk, k in enumerate(neighbors[jj + 1:]): angles.append([j, i, k]) self.angles = np.array(angles) + def get_a0(indices_angles): a0 = np.zeros(len(indices_angles)) for ia, (j, i, k) in enumerate(indices_angles): - if i >=0 and j >= 0 and k >= 0: + if i >= 0 and j >= 0 and k >= 0: valence = self.valences[i] - if valence == 2 and self.list_atom_elems[i] == 'O' or self.list_atom_elems[i] == 'S': - cos_a0 = np.cos(104.45/180*np.pi) + if valence == 2 and self.list_atom_elems[ + i] == 'O' or self.list_atom_elems[i] == 'S': + cos_a0 = np.cos(104.45 / 180 * np.pi) elif valence == 2 and self.list_atom_elems[i] == 'N': - cos_a0 = np.cos(120./180*np.pi) + cos_a0 = np.cos(120. / 180 * np.pi) elif valence == 2: cos_a0 = np.cos(np.pi) elif valence == 3 and self.list_atom_elems[i] == 'N': - cos_a0 = np.cos(107./180*np.pi) + cos_a0 = np.cos(107. / 180 * np.pi) elif valence == 3: - cos_a0 = np.cos(120.00/180*np.pi) + cos_a0 = np.cos(120.00 / 180 * np.pi) elif valence == 4: - cos_a0 = np.cos(109.45/180*np.pi) # 109.5 degree + cos_a0 = np.cos(109.45 / 180 * np.pi) # 109.5 degree a0[ia] = cos_a0 return a0 + self.cos_a0 = jnp.array(get_a0(self.angles)) self.n_angles = len(self.angles) # diheds @@ -383,7 +413,6 @@ def get_a0(indices_angles): self.diheds = jnp.array(diheds) self.n_diheds = len(self.diheds) - # setup the calc_internal_coord_feature function @jit_condition(static_argnums=()) def calc_internal_coords_features(positions, box): @@ -395,9 +424,9 @@ def calc_internal_coords_features(positions, box): self.a0, self.cos_b0 All these variables should be "static" throughout NVE/NVT/NPT simulations ''' - + box_inv = jnp.linalg.inv(box) - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None, 0), out_axes=(0)) def _calc_bond_features(idx, pos, b0): @@ -406,8 +435,7 @@ def _calc_bond_features(idx, pos, b0): dr = pbc_shift(pos1 - pos0, box, box_inv) blength = jnp.linalg.norm(dr) return (blength - b0) * FSCALE_BOND - - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None, 0), out_axes=(0)) def _calc_angle_features(idx, pos, cos_a0): @@ -420,7 +448,7 @@ def _calc_angle_features(idx, pos, cos_a0): n_ik = jnp.linalg.norm(r_ik) cos_a = jnp.dot(r_ij, r_ik) / n_ij / n_ik return (cos_a - cos_a0) * FSCALE_ANGLE - + @jit_condition(static_argnums=()) @partial(vmap, in_axes=(0, None), out_axes=(0)) def _calc_dihed_features(idx, pos): @@ -437,18 +465,17 @@ def _calc_dihed_features(idx, pos): norm_n1 = jnp.linalg.norm(n1) norm_n2 = jnp.linalg.norm(n2) return jnp.dot(n1, n2) / norm_n1 / norm_n2 - + fb = _calc_bond_features(self.bonds, positions, self.b0) fa = _calc_angle_features(self.angles, positions, self.cos_a0) fd = _calc_dihed_features(self.diheds, positions) - + return fb, fa, fd self.calc_internal_coords_features = calc_internal_coords_features return - def prepare_subgraph_feature_calc(self): ''' Preparing the feature calculation. @@ -485,67 +512,89 @@ def prepare_subgraph_feature_calc(self): bond_groups = ['center', 'nb_bonds_0', 'nb_bonds_1'] feature_groups = ['bonds', 'angles0', 'angles1', 'diheds'] for kb in bond_groups: - self.feature_atypes[kb] = jnp.concatenate([g.feature_atypes[kb] for g in self.subgraphs]) + self.feature_atypes[kb] = jnp.concatenate( + [g.feature_atypes[kb] for g in self.subgraphs]) self.feature_indices[kb] = {} for kf in feature_groups: - self.feature_indices[kb][kf] = jnp.concatenate([g.feature_indices[kb][kf] for g in self.subgraphs]) + self.feature_indices[kb][kf] = jnp.concatenate( + [g.feature_indices[kb][kf] for g in self.subgraphs]) self.weights = jnp.concatenate([g.weights for g in self.subgraphs]) if self.nn == 1: self.nb_connect = {} for kb in ['nb_bonds_0', 'nb_bonds_1']: - self.nb_connect[kb] = jnp.concatenate([jnp.tile(g.nb_connect[kb], (g.n_sym_perm, 1)) for g in self.subgraphs]) - self.map_subgraph_perm = jnp.concatenate([jnp.full((self.subgraphs[ig].n_sym_perm), ig, dtype=int) for ig in range(self.n_subgraphs)]) + self.nb_connect[kb] = jnp.concatenate([ + jnp.tile(g.nb_connect[kb], (g.n_sym_perm, 1)) + for g in self.subgraphs + ]) + self.map_subgraph_perm = jnp.concatenate([ + jnp.full((self.subgraphs[ig].n_sym_perm), ig, dtype=int) + for ig in range(self.n_subgraphs) + ]) # concatenate bond groups if self.nn == 0: self.feature_atypes = self.feature_atypes['center'] elif self.nn == 1: - self.feature_atypes = jnp.concatenate([self.feature_atypes['center'], - self.feature_atypes['nb_bonds_0'], - self.feature_atypes['nb_bonds_1']], axis=1) + self.feature_atypes = jnp.concatenate([ + self.feature_atypes['center'], + self.feature_atypes['nb_bonds_0'], + self.feature_atypes['nb_bonds_1'] + ], + axis=1) feature_indices = {} for kf in feature_groups: if self.nn == 0: feature_indices[kf] = self.feature_indices['center'][kf] elif self.nn == 1: - feature_indices[kf] = jnp.concatenate([self.feature_indices['center'][kf], - self.feature_indices['nb_bonds_0'][kf], - self.feature_indices['nb_bonds_1'][kf]], axis=1) + feature_indices[kf] = jnp.concatenate([ + self.feature_indices['center'][kf], + self.feature_indices['nb_bonds_0'][kf], + self.feature_indices['nb_bonds_1'][kf] + ], + axis=1) self.feature_indices = feature_indices if self.nn == 1: - self.nb_connect = jnp.concatenate([self.nb_connect['nb_bonds_0'], self.nb_connect['nb_bonds_1']], axis=1) + self.nb_connect = jnp.concatenate( + [self.nb_connect['nb_bonds_0'], self.nb_connect['nb_bonds_1']], + axis=1) # set up the feature calculation function @partial(vmap, in_axes=(None, None, None, 0, 0, 0, 0, 0), out_axes=(0)) @partial(vmap, in_axes=(None, None, None, 0, 0, 0, 0, 0), out_axes=(0)) @jit_condition(static_argnums=()) - def _get_features(fb, fa, fd, f_atypes, indices_bonds, indices_angles0, indices_angles1, indices_diheds): - f_bonds = distribute_scalar(fb, indices_bonds) * jnp.heaviside(indices_bonds, 1) - f_angles0 = distribute_scalar(fa, indices_angles0) * jnp.heaviside(indices_angles0, 1) - f_angles1 = distribute_scalar(fa, indices_angles1) * jnp.heaviside(indices_angles1, 1) - f_diheds = distribute_scalar(fd, indices_diheds) * jnp.heaviside(indices_diheds, 1) - return jnp.concatenate([f_atypes, f_bonds, f_angles0, f_angles1, f_diheds]) + def _get_features(fb, fa, fd, f_atypes, indices_bonds, indices_angles0, + indices_angles1, indices_diheds): + f_bonds = distribute_scalar(fb, indices_bonds) * jnp.heaviside( + indices_bonds, 1) + f_angles0 = distribute_scalar(fa, indices_angles0) * jnp.heaviside( + indices_angles0, 1) + f_angles1 = distribute_scalar(fa, indices_angles1) * jnp.heaviside( + indices_angles1, 1) + f_diheds = distribute_scalar(fd, indices_diheds) * jnp.heaviside( + indices_diheds, 1) + return jnp.concatenate( + [f_atypes, f_bonds, f_angles0, f_angles1, f_diheds]) + @jit_condition(static_argnums=()) def calc_subgraph_features(positions, box): fb, fa, fd = self.calc_internal_coords_features(positions, box) return _get_features(fb, fa, fd, self.feature_atypes, - self.feature_indices['bonds'], - self.feature_indices['angles0'], - self.feature_indices['angles1'], - self.feature_indices['diheds']) + self.feature_indices['bonds'], + self.feature_indices['angles0'], + self.feature_indices['angles1'], + self.feature_indices['diheds']) + self.calc_subgraph_features = calc_subgraph_features return - @jit_condition(static_argnums=()) def calc_subgraph_features(positions, box): fb, fa, fd = self.calc_internal_coords_features(positions, box) - return self.get_features(fb, fa, fd, self.feature_atypes, - self.feature_indices['bonds'], - self.feature_indices['angles0'], - self.feature_indices['angles1'], - self.feature_indices['diheds']) - + return self.get_features(fb, fa, fd, self.feature_atypes, + self.feature_indices['bonds'], + self.feature_indices['angles0'], + self.feature_indices['angles1'], + self.feature_indices['diheds']) def write_xyz(self, file=None): ''' @@ -559,7 +608,9 @@ def write_xyz(self, file=None): print('generated by the write_xyz function in TopGraph', file=ofile) for i in range(self.n_atoms): r = self.positions[i] - print('%3s%15.8f%15.8f%15.8f'%(self.list_atom_elems[i], r[0], r[1], r[2]), file=ofile) + print('%3s%15.8f%15.8f%15.8f' % + (self.list_atom_elems[i], r[0], r[1], r[2]), + file=ofile) if file is not None: ofile.close() @@ -576,7 +627,8 @@ def __init__(self, graph, i_center, nn, type_center='bond'): self.bonds = [] self.positions = [] self.valences = [] - self.map_sub2parent = [] # this maps the index in the subgraph to the index in the parent graph + self.map_sub2parent = [ + ] # this maps the index in the subgraph to the index in the parent graph self.map_parent2sub = {} self.parent = graph self.box = graph.box @@ -601,7 +653,7 @@ def __init__(self, graph, i_center, nn, type_center='bond'): self.bonds.append(np.array([0, 1])) self.n_atoms = n_atoms - for n in range(nn+1): + for n in range(nn + 1): self.add_neighbors() self._build_connectivity() @@ -611,7 +663,6 @@ def __init__(self, graph, i_center, nn, type_center='bond'): return - # search one more layer of neighbours def add_neighbors(self): atoms_in_subgraph = list(self.map_parent2sub.keys()) @@ -630,8 +681,7 @@ def add_neighbors(self): self.bonds.append(np.sort(bond)) n_atoms += 1 self.n_atoms = n_atoms - return - + return def get_canonical_orders_wt_permutation_grps(self): ''' @@ -665,7 +715,7 @@ def permute_using_atypes(indices, atypes): sym_classes = {} permutation_grps = [] for t in set_atypes: - sym_classes[t] = np.where(atypes==t)[0] + sym_classes[t] = np.where(atypes == t)[0] permutation_grps.append(indices[sym_classes[t]]) # permute, create index orders indices_permutations = [] @@ -677,13 +727,14 @@ def permute_using_atypes(indices, atypes): for p in product(*seg_permutations): pfull.append(np.concatenate(p)) return np.array(pfull) + # go through the queue, and grow each sequence (order) by one # more layer of atom def extend_orders(orders): n_order = len(orders) # do a loop over all existing sequences for i_order in range(n_order): - order = orders.pop(0) + order = orders.pop(0) seg_permutations = [] for i in order: js = np.where(self.connectivity[i])[0] @@ -701,7 +752,7 @@ def extend_orders(orders): # starting from the two atoms in the central bond, grow two layers # should have all the atoms included - for i in range(self.nn+1): + for i in range(self.nn + 1): orders = extend_orders(orders) canonical_orders = np.array(orders) maps_canonical_orders = [] @@ -711,13 +762,12 @@ def extend_orders(orders): map_order[i] = ii maps_canonical_orders.append(map_order) maps_canonical_orders = np.array(maps_canonical_orders) - # all the possible canonical orders, and the corresponding index mapping + # all the possible canonical orders, and the corresponding index mapping self.canonical_orders = canonical_orders self.maps_canonical_orders = maps_canonical_orders self.n_permutations = len(canonical_orders) return - # the feature that represents the typification info def prepare_bond_feature_atypes(self, bond, map_order): ''' @@ -741,32 +791,34 @@ def prepare_bond_feature_atypes(self, bond, map_order): fi[ATYPE_INDEX[elem_i]] = 1 fj[ATYPE_INDEX[elem_j]] = 1 # neighbour atoms - indices_n0 = np.array(np.where(self.connectivity[i]==1)[0]) - indices_n1 = np.array(np.where(self.connectivity[j]==1)[0]) - indices_n0 = indices_n0[indices_n0!=j] - indices_n1 = indices_n1[indices_n1!=i] + indices_n0 = np.array(np.where(self.connectivity[i] == 1)[0]) + indices_n1 = np.array(np.where(self.connectivity[j] == 1)[0]) + indices_n0 = indices_n0[indices_n0 != j] + indices_n1 = indices_n1[indices_n1 != i] # sort with canonical order indices_n0 = sort_by_order(indices_n0, map_order) indices_n1 = sort_by_order(indices_n1, map_order) nn0 = len(indices_n0) nn1 = len(indices_n1) # features of the neighbour atom types - f_n0 = np.zeros(N_ATYPES*(MAX_VALENCE-1)) - f_n1 = np.zeros(N_ATYPES*(MAX_VALENCE-1)) + f_n0 = np.zeros(N_ATYPES * (MAX_VALENCE - 1)) + f_n1 = np.zeros(N_ATYPES * (MAX_VALENCE - 1)) for ii, i in enumerate(indices_n0): tmp = np.zeros(N_ATYPES) elem = self.list_atom_elems[i] tmp[ATYPE_INDEX[elem]] = 1 - f_n0[ii*N_ATYPES:ii*N_ATYPES+N_ATYPES] = tmp + f_n0[ii * N_ATYPES:ii * N_ATYPES + N_ATYPES] = tmp for ii, i in enumerate(indices_n1): tmp = np.zeros(N_ATYPES) elem = self.list_atom_elems[i] tmp[ATYPE_INDEX[elem]] = 1 - f_n1[ii*N_ATYPES:ii*N_ATYPES+N_ATYPES] = tmp + f_n1[ii * N_ATYPES:ii * N_ATYPES + N_ATYPES] = tmp return np.array(np.concatenate((fi, fj, f_n0, f_n1))) - - def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): + def prepare_bond_feature_calc_indices(self, + bond, + map_order, + verbose=False): ''' Given a bond, and a particular order of the atoms in the graph, prepare its geometric feature calculations. @@ -788,17 +840,17 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_atoms_center = np.array(bond) indices_atoms_center = sort_by_order(indices_atoms_center, map_order) i, j = indices_atoms_center - indices_n0 = np.array(np.where(self.connectivity[i]==1)[0]) - indices_n1 = np.array(np.where(self.connectivity[j]==1)[0]) - indices_n0 = indices_n0[indices_n0!=j] - indices_n1 = indices_n1[indices_n1!=i] + indices_n0 = np.array(np.where(self.connectivity[i] == 1)[0]) + indices_n1 = np.array(np.where(self.connectivity[j] == 1)[0]) + indices_n0 = indices_n0[indices_n0 != j] + indices_n1 = indices_n1[indices_n1 != i] indices_n0 = sort_by_order(indices_n0, map_order) indices_n1 = sort_by_order(indices_n1, map_order) nn0 = len(indices_n0) nn1 = len(indices_n1) # padding neighbours - indices_atoms_n0 = -np.ones(MAX_VALENCE-1, dtype=int) - indices_atoms_n1 = -np.ones(MAX_VALENCE-1, dtype=int) + indices_atoms_n0 = -np.ones(MAX_VALENCE - 1, dtype=int) + indices_atoms_n1 = -np.ones(MAX_VALENCE - 1, dtype=int) indices_atoms_n0[:nn0] = indices_n0 indices_atoms_n1[:nn1] = indices_n1 @@ -814,7 +866,9 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices['bonds'] = [] for b in indices_bonds: p = np.array([self.map_sub2parent[i] for i in b]) - match = np.where(np.all(G.bonds == p, axis=1) + np.all(G.bonds == p[::-1], axis=1))[0] + match = np.where( + np.all(G.bonds == p, axis=1) + + np.all(G.bonds == p[::-1], axis=1))[0] if len(match) == 0: indices['bonds'].append(-1) else: @@ -825,7 +879,7 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_angles_0 = [] set_0 = np.array([indices_atoms_center[1]] + list(indices_atoms_n0)) for ii, i in enumerate(set_0): - for jj in range(ii+1, len(set_0)): + for jj in range(ii + 1, len(set_0)): j = set_0[jj] angle = [i, indices_atoms_center[0], j] indices_angles_0.append(angle) @@ -833,7 +887,7 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_angles_1 = [] set_1 = np.array([indices_atoms_center[0]] + list(indices_atoms_n1)) for ii, i in enumerate(set_1): - for jj in range(ii+1, len(set_1)): + for jj in range(ii + 1, len(set_1)): j = set_1[jj] angle = [i, indices_atoms_center[1], j] indices_angles_1.append(angle) @@ -843,14 +897,18 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices['angles1'] = [] for a in indices_angles_0: p = np.array([self.map_sub2parent[i] for i in a]) - match = np.where(np.all(G.angles == p, axis=1) + np.all(G.angles == p[::-1], axis=1))[0] + match = np.where( + np.all(G.angles == p, axis=1) + + np.all(G.angles == p[::-1], axis=1))[0] if len(match) == 0: indices['angles0'].append(-1) else: indices['angles0'].append(match[0]) for a in indices_angles_1: p = np.array([self.map_sub2parent[i] for i in a]) - match = np.where(np.all(G.angles == p, axis=1) + np.all(G.angles == p[::-1], axis=1))[0] + match = np.where( + np.all(G.angles == p, axis=1) + + np.all(G.angles == p[::-1], axis=1))[0] if len(match) == 0: indices['angles1'].append(-1) else: @@ -862,12 +920,15 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): indices_diheds = [] for i in indices_atoms_n0: for j in indices_atoms_n1: - indices_diheds.append([i, indices_atoms_center[0], indices_atoms_center[1], j]) + indices_diheds.append( + [i, indices_atoms_center[0], indices_atoms_center[1], j]) indices_diheds = np.array(indices_diheds) indices['diheds'] = [] for d in indices_diheds: p = np.array([self.map_sub2parent[i] for i in d]) - match = np.where(np.all(G.diheds == p, axis=1) + np.all(G.diheds == p[::-1], axis=1))[0] + match = np.where( + np.all(G.diheds == p, axis=1) + + np.all(G.diheds == p[::-1], axis=1))[0] if len(match) == 0: indices['diheds'].append(-1) else: @@ -877,7 +938,6 @@ def prepare_bond_feature_calc_indices(self, bond, map_order, verbose=False): # number of features to describe a bond # self.n_bond_features = np.sum([len(indices[k]) for k in indices.keys()]) + 8*N_ATYPES return indices - def prepare_graph_feature_calc(self): ''' @@ -924,7 +984,7 @@ def prepare_graph_feature_calc(self): self.n_bond_features_geom = DIM_BOND_FEATURES_GEOM_TOT self.n_bond_features = self.n_bond_features_atypes + self.n_bond_features_geom # assume the first bond is always the central bond - center_bond = self.bonds[0] # should always be (0, 1) + center_bond = self.bonds[0] # should always be (0, 1) i, j = center_bond if self.nn == 1: # neighboring bonds @@ -947,33 +1007,39 @@ def prepare_graph_feature_calc(self): # for different canonical orders, get the atype features and the internal coordinate feature indices for map_order in self.maps_canonical_orders: - feature_indices['center'].append(self.prepare_bond_feature_calc_indices(center_bond, map_order)) - feature_atypes['center'].append(self.prepare_bond_feature_atypes(center_bond, map_order)) + feature_indices['center'].append( + self.prepare_bond_feature_calc_indices(center_bond, map_order)) + feature_atypes['center'].append( + self.prepare_bond_feature_atypes(center_bond, map_order)) if self.nn == 1: tmp = [] tmp1 = [] for b in nb_bonds_0: - tmp.append(self.prepare_bond_feature_calc_indices(b, map_order)) + tmp.append( + self.prepare_bond_feature_calc_indices(b, map_order)) tmp1.append(self.prepare_bond_feature_atypes(b, map_order)) feature_indices['nb_bonds_0'].append(tmp) feature_atypes['nb_bonds_0'].append(tmp1) tmp = [] tmp1 = [] for b in nb_bonds_1: - tmp.append(self.prepare_bond_feature_calc_indices(b, map_order)) + tmp.append( + self.prepare_bond_feature_calc_indices(b, map_order)) tmp1.append(self.prepare_bond_feature_atypes(b, map_order)) feature_indices['nb_bonds_1'].append(tmp) feature_atypes['nb_bonds_1'].append(tmp1) feature_atypes['center'] = np.array(feature_atypes['center']) if self.nn == 1: - feature_atypes['nb_bonds_0'] = np.array(feature_atypes['nb_bonds_0']) - feature_atypes['nb_bonds_1'] = np.array(feature_atypes['nb_bonds_1']) + feature_atypes['nb_bonds_0'] = np.array( + feature_atypes['nb_bonds_0']) + feature_atypes['nb_bonds_1'] = np.array( + feature_atypes['nb_bonds_1']) weights = np.ones(self.n_permutations) / self.n_permutations # merge the equivalent permutations indices_permutations = list(range(self.n_permutations)) - self.feature_indices = {'center':[]} - self.feature_atypes = {'center':[]} + self.feature_indices = {'center': []} + self.feature_atypes = {'center': []} if self.nn == 1: self.feature_indices['nb_bonds_0'] = [] self.feature_indices['nb_bonds_1'] = [] @@ -983,17 +1049,23 @@ def prepare_graph_feature_calc(self): flags = [True for ip in indices_permutations] for ip in indices_permutations: # this permutation is already merged - if not flags[ip] : + if not flags[ip]: continue # not merged yet else: - self.feature_indices['center'].append(feature_indices['center'][ip]) - self.feature_atypes['center'].append(feature_atypes['center'][ip]) + self.feature_indices['center'].append( + feature_indices['center'][ip]) + self.feature_atypes['center'].append( + feature_atypes['center'][ip]) if self.nn == 1: - self.feature_indices['nb_bonds_0'].append(feature_indices['nb_bonds_0'][ip]) - self.feature_indices['nb_bonds_1'].append(feature_indices['nb_bonds_1'][ip]) - self.feature_atypes['nb_bonds_0'].append(feature_atypes['nb_bonds_0'][ip]) - self.feature_atypes['nb_bonds_1'].append(feature_atypes['nb_bonds_1'][ip]) + self.feature_indices['nb_bonds_0'].append( + feature_indices['nb_bonds_0'][ip]) + self.feature_indices['nb_bonds_1'].append( + feature_indices['nb_bonds_1'][ip]) + self.feature_atypes['nb_bonds_0'].append( + feature_atypes['nb_bonds_0'][ip]) + self.feature_atypes['nb_bonds_1'].append( + feature_atypes['nb_bonds_1'][ip]) # calcualte permuataion symemetry multiplicity n = 1 # for jp in range(ip+1, self.n_permutations): @@ -1005,16 +1077,19 @@ def prepare_graph_feature_calc(self): # np.all(feature_atypes['nb_bonds_1'][ip] == feature_atypes['nb_bonds_1'][jp]): # flags[jp] = False # n += 1 - self.weights.append(n/self.n_permutations) + self.weights.append(n / self.n_permutations) # number of permutationally unique orders self.n_sym_perm = len(self.weights) self.weights = jnp.array(self.weights) - # rearrange feature_indices, make it more tensor-like .... for ip in range(self.n_sym_perm): - self.feature_indices['center'][ip] = [self.feature_indices['center'][ip]] - self.feature_atypes['center'][ip] = [self.feature_atypes['center'][ip]] + self.feature_indices['center'][ip] = [ + self.feature_indices['center'][ip] + ] + self.feature_atypes['center'][ip] = [ + self.feature_atypes['center'][ip] + ] # new tensor-like feature_atypes and feature_indices feature_indices = {} feature_atypes = {} @@ -1023,26 +1098,33 @@ def prepare_graph_feature_calc(self): elif self.nn == 1: keys = ['center', 'nb_bonds_0', 'nb_bonds_1'] self.nb_connect = {} - self.nb_connect['nb_bonds_0'] = np.zeros(MAX_VALENCE-1) - self.nb_connect['nb_bonds_1'] = np.zeros(MAX_VALENCE-1) + self.nb_connect['nb_bonds_0'] = np.zeros(MAX_VALENCE - 1) + self.nb_connect['nb_bonds_1'] = np.zeros(MAX_VALENCE - 1) nb_list = { - 'center': 1, - 'nb_bonds_0': MAX_VALENCE - 1, - 'nb_bonds_1': MAX_VALENCE - 1 - } + 'center': 1, + 'nb_bonds_0': MAX_VALENCE - 1, + 'nb_bonds_1': MAX_VALENCE - 1 + } for kb in keys: # deal with the atype features - feature_atypes[kb] = np.zeros((self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_ATYPES)) + feature_atypes[kb] = np.zeros( + (self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_ATYPES)) nb = len(self.feature_atypes[kb][0]) if nb > 0: - feature_atypes[kb][:, 0:nb, :] = np.array(np.array(self.feature_atypes[kb])) + feature_atypes[kb][:, 0:nb, :] = np.array( + np.array(self.feature_atypes[kb])) feature_atypes[kb] = jnp.array(feature_atypes[kb]) # deal with geometric feature indices feature_indices[kb] = {} for kf in ['bonds', 'angles0', 'angles1', 'diheds']: - feature_indices[kb][kf] = -np.ones((self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_GEOM[kf]), dtype=int) + feature_indices[kb][kf] = -np.ones( + (self.n_sym_perm, nb_list[kb], DIM_BOND_FEATURES_GEOM[kf]), + dtype=int) if nb > 0: - feature_indices[kb][kf][:, 0:nb, :] = np.array([[self.feature_indices[kb][ip][ib][kf][:] for ib in range(nb)] for ip in range(self.n_sym_perm)]) + feature_indices[kb][kf][:, 0:nb, :] = np.array([[ + self.feature_indices[kb][ip][ib][kf][:] + for ib in range(nb) + ] for ip in range(self.n_sym_perm)]) if self.nn == 1: if kb in self.nb_connect.keys(): if nb > 0: @@ -1057,19 +1139,18 @@ def prepare_graph_feature_calc(self): # self.nb_connectivity['nb_bonds_1'] = jnp.zeros(MAX_VALENCE-1) return - # def calc_subgraph_features(self): # self.calc_internal_coords_features() # for g in self.subgraphs - # flag = False - # for p in permutations([0, 1, 2, 3]): - # j, k, l, m = neighbors[list(p)] - # labels = np.array(self.atom_types)[[j, k, l, m]] - # # find a chiral label case - # if labels[0] == labels[1] and labels[0] != labels[2] and labels[0] != labels[3] and labels[2] != labels[3]: - # flag = True - # break + # flag = False + # for p in permutations([0, 1, 2, 3]): + # j, k, l, m = neighbors[list(p)] + # labels = np.array(self.atom_types)[[j, k, l, m]] + # # find a chiral label case + # if labels[0] == labels[1] and labels[0] != labels[2] and labels[0] != labels[3] and labels[2] != labels[3]: + # flag = True + # break def sort_by_order(ilist, map_order): @@ -1088,10 +1169,17 @@ def sort_by_order(ilist, map_order): ''' return np.array(ilist)[np.argsort([map_order[i] for i in ilist])] - + def from_pdb(pdb): ''' - This is the old version using mda + Build the TopGraph object from a pdb file. + The pdb file has to contain all bonds within the file + This function currently relies on MDAnalysis + + Parameters + ---------- + pdb: string + the input pdb file name ''' u = mda.Universe(pdb) list_atom_elems = np.array(u.atoms.types) @@ -1130,7 +1218,7 @@ def validation(): if G.map_subgraph_perm[ip] == ig: fs = features[ip, kb, :] for f in fs.flatten(): - print('%15.8f'%f) + print('%15.8f' % f) print(G.nb_connect[ip]) break diff --git a/examples/sgnn/run.py b/examples/sgnn/run.py index 2165b24c7..c65483223 100755 --- a/examples/sgnn/run.py +++ b/examples/sgnn/run.py @@ -5,7 +5,7 @@ import jax.lax as lax from jax import vmap, value_and_grad import dmff -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.utils import jit_condition from dmff.sgnn.graph import MAX_VALENCE from dmff.sgnn.graph import TopGraph, from_pdb @@ -18,7 +18,7 @@ if __name__ == '__main__': # params = load_params('benchmark/model1.pickle') G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.load_params('model1.pickle') E = model.forward(G.positions, G.box, model.params) diff --git a/examples/sgnn/test.py b/examples/sgnn/test.py index 5b190c9d3..faca89b2b 100755 --- a/examples/sgnn/test.py +++ b/examples/sgnn/test.py @@ -6,7 +6,7 @@ import numpy as np import dmff from dmff.utils import jit_condition -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.sgnn.graph import TopGraph, from_pdb import optax import pickle @@ -40,7 +40,7 @@ def __len__(self): # Graph and model G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.batch_forward = jax.vmap(model.forward, in_axes=(0, None, None), out_axes=(0)) model.load_params(sys.argv[1]) diff --git a/examples/sgnn/train.py b/examples/sgnn/train.py index d2059dfd0..fd4e784a1 100755 --- a/examples/sgnn/train.py +++ b/examples/sgnn/train.py @@ -6,7 +6,7 @@ import numpy as np import dmff from dmff.utils import jit_condition -from dmff.sgnn.gnn import MolGNN +from dmff.sgnn.gnn import MolGNNForce from dmff.sgnn.graph import TopGraph, from_pdb import optax import pickle @@ -43,7 +43,7 @@ def __len__(self): # Graph and model G = from_pdb('peg4.pdb') - model = MolGNN(G, nn=1) + model = MolGNNForce(G, nn=1) model.batch_forward = jax.vmap(model.forward, in_axes=(0, None, None), out_axes=(0)) if restart is not None: model.load_params(restart) From 0132950b35cf5827504f46da6437069733ea5937 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Sat, 11 Jun 2022 11:28:54 +0800 Subject: [PATCH 2/3] Update some examples and ref_outs --- examples/openmm_api/forcefield.xml | 2 - examples/openmm_api/ref_out | 4 +- examples/peg_slater_isa/check.py | 10 +- examples/peg_slater_isa/ref_out | 12 + examples/peg_slater_isa/run_amoeba.py | 21 - examples/sgnn/ref_out | 70 +- examples/sgnn/run.py | 4 +- examples/water_fullpol/ref_out | 17932 ++++++++++++------------ examples/water_fullpol/run.py | 9 +- tests/data/admp.xml | 2 - 10 files changed, 9022 insertions(+), 9044 deletions(-) create mode 100644 examples/peg_slater_isa/ref_out diff --git a/examples/openmm_api/forcefield.xml b/examples/openmm_api/forcefield.xml index 0dc44c980..53e25cb14 100644 --- a/examples/openmm_api/forcefield.xml +++ b/examples/openmm_api/forcefield.xml @@ -25,13 +25,11 @@ c0="-1.0614" dX="0.0" dY="0.0" dZ="-0.023671684" qXX="0.000150963" qXY="0.0" qYY="0.00008707" qXZ="0.0" qYZ="0.0" qZZ="-0.000238034" - oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0000" oXYZ="0.0" oYYZ="0.00000" oXZZ="0.0" oYZZ="0.0" oZZZ="-0.0000" /> diff --git a/examples/openmm_api/ref_out b/examples/openmm_api/ref_out index cb9e16afb..6b3f51d7b 100644 --- a/examples/openmm_api/ref_out +++ b/examples/openmm_api/ref_out @@ -1,2 +1,2 @@ --58623.438 -[-1858260.4 257434.5 0. 0. -251000.27] +-58635.438 +[-1858259.5 257434.39 0. 0. 0. -251000.19] diff --git a/examples/peg_slater_isa/check.py b/examples/peg_slater_isa/check.py index 5b2f22abd..fab2cda47 100755 --- a/examples/peg_slater_isa/check.py +++ b/examples/peg_slater_isa/check.py @@ -163,7 +163,7 @@ # run test # for sid in sids: - for sid in [sys.argv[1]]: + for sid in ['000']: scan_res = data[sid] scan_res_sr = data_sr[sid] scan_res_lr = data_lr[sid] @@ -252,11 +252,3 @@ E_tot_lr = E_es + E_pol + E_disp print(ipt, E_tot, E_tot_ref) - # print(ipt, E_tot, E_tot_ref, E_tot_sr, data_sr[sid]['tot'][ipt], E_tot_lr, data[sid]['tot'][ipt]-data_sr[sid]['tot'][ipt]) - # print(ipt, E_tot_lr, scan_res_lr['tot'][ipt]) - # print(ipt, E_tot_sr, scan_res_sr['tot'][ipt], scan_res['tot'][ipt]) - # if scan_res['tot'][ipt] < 25: - # print(scan_res_sr['tot'][ipt], scan_res_sr['tot'][ipt], E_tot_sr) - # # print(scan_res['tot'][ipt], scan_res['tot'][ipt], E_tot) - # sys.stdout.flush() - diff --git a/examples/peg_slater_isa/ref_out b/examples/peg_slater_isa/ref_out new file mode 100644 index 000000000..42f713743 --- /dev/null +++ b/examples/peg_slater_isa/ref_out @@ -0,0 +1,12 @@ +0 31.64339 29.478452479020003 +1 11.910534 9.034358785030001 +2 1.0475655 -1.54130224297 +3 -4.216489 -6.23051849442 +4 -6.2442575 -7.67928477985 +5 -6.073686 -6.677093386355001 +6 -4.4386077 -4.630296014435 +7 -2.9895935 -3.0181196329500004 +8 -1.9775212 -1.9553490802650002 +9 -1.0829638 -1.0539313080900001 +10 -0.6197916 -0.60033858593 +11 -0.3714867 -0.36031944545500005 diff --git a/examples/peg_slater_isa/run_amoeba.py b/examples/peg_slater_isa/run_amoeba.py index bf2f9b891..20c23030a 100755 --- a/examples/peg_slater_isa/run_amoeba.py +++ b/examples/peg_slater_isa/run_amoeba.py @@ -45,27 +45,6 @@ pos_A0 = pos_AB0[:n_atoms_A] pos_B0 = pos_AB0[n_atoms_A: n_atoms] - # dr = np.average(pos_B0) - np.average(pos_A0) - # dn = dr / np.linalg.norm(dr) - - # for dz in np.arange(0, 4, 0.1): - # pos_A = pos_A0 - # pos_B = pos_B0 + dz * dn - # pos_AB = np.vstack((pos_A, pos_B)) - # simulation_AB.context.setPositions(pos_AB * angstrom) - # simulation_A.context.setPositions(pos_A * angstrom) - # simulation_B.context.setPositions(pos_B * angstrom) - - # state_AB = simulation_AB.context.getState(getEnergy=True) - # state_A = simulation_A.context.getState(getEnergy=True) - # state_B = simulation_B.context.getState(getEnergy=True) - - # E_AB = state_AB.getPotentialEnergy()._value - # E_A = state_A.getPotentialEnergy()._value - # E_B = state_B.getPotentialEnergy()._value - - # print(dz, E_AB - E_A - E_B) - with open('data.pickle', 'rb') as ifile: data = pickle.load(ifile) diff --git a/examples/sgnn/ref_out b/examples/sgnn/ref_out index 57af15b72..96bc1e62f 100644 --- a/examples/sgnn/ref_out +++ b/examples/sgnn/ref_out @@ -1,37 +1,37 @@ -Energy: -21.588348 +Energy: -21.588394 Force -[[ 90.02817 2.0374122 35.38906 ] - [ -98.410095 -1.6865387 -30.06633 ] - [ 48.292458 31.675812 -43.39067 ] - [ 59.717552 -35.94301 50.599712 ] - [ -24.637762 218.36102 168.47188 ] - [ 43.258327 81.24294 -87.228806 ] - [ -67.66766 -17.780457 -5.6038437] - [ -22.928253 -302.9626 -123.14815 ] - [ 306.24695 -21.338417 -156.95506 ] - [ -4.7155724 13.66404 -23.222305 ] - [-258.61304 -26.577972 85.58957 ] - [ -10.179541 106.211655 64.84683 ] - [-210.20589 -52.106903 58.03964 ] - [ 118.68456 -8.034149 -81.180916 ] - [ 44.023056 -34.508686 46.852356 ] - [-214.8421 115.903046 -227.59128 ] - [ 44.24334 -7.1516647 26.063683 ] - [ 87.46671 38.574585 192.17746 ] - [ 27.345785 -58.8798 -44.685852 ] - [ -83.35476 -29.714272 214.93115 ] - [ -71.11135 34.88091 -77.53311 ] - [ 141.12837 49.28145 -97.5973 ] - [-220.25609 -134.58467 -23.56699 ] - [ 75.25929 58.432686 -63.995033 ] - [ 123.56464 -82.00665 94.63974 ] - [ 57.82209 17.075964 -53.78817 ] - [ -73.37104 0.5088577 16.240685 ] - [ 54.86138 97.537186 73.67276 ] - [ -23.997787 -73.92176 -13.749134 ] - [ 62.34831 21.810032 25.78839 ]] +[[ 90.02814 2.0374336 35.38877 ] + [ -98.410095 -1.6865425 -30.066338 ] + [ 48.29245 31.675808 -43.390694 ] + [ 59.717484 -35.94304 50.599678 ] + [ -24.63767 218.36092 168.47194 ] + [ 43.258293 81.24294 -87.22882 ] + [ -67.66767 -17.780457 -5.6038494 ] + [ -22.928284 -302.96246 -123.14815 ] + [ 306.24683 -21.33866 -156.95491 ] + [ -4.715515 13.664352 -23.222527 ] + [-258.61304 -26.577957 85.58963 ] + [ -10.179474 106.21161 64.846924 ] + [-210.20566 -52.107193 58.04005 ] + [ 118.68472 -8.033836 -81.18109 ] + [ 44.02272 -34.508667 46.852356 ] + [-214.84206 115.90286 -227.59117 ] + [ 44.243336 -7.151741 26.06369 ] + [ 87.46674 38.574554 192.17757 ] + [ 27.345726 -58.87986 -44.685863 ] + [ -83.354774 -29.714098 214.93097 ] + [ -71.111305 34.880676 -77.53289 ] + [ 141.12836 49.28147 -97.597305 ] + [-220.25613 -134.58449 -23.567059 ] + [ 75.2593 58.432755 -63.99505 ] + [ 123.56466 -82.0066 94.63971 ] + [ 57.822285 17.07631 -53.788273 ] + [ -73.37115 0.50865555 16.240654 ] + [ 54.86133 97.53715 73.672806 ] + [ -23.997787 -73.92179 -13.749107 ] + [ 62.348286 21.809956 25.78839 ]] Batched Energies: -[-21.588394 -39.79344 10.039009 -48.224792 -32.909897 -49.685745 - -47.580566 -51.738846 -37.392624 -35.0197 -46.06653 -31.693512 - -6.867386 -5.1370087 -27.40355 -44.65338 -52.003647 3.1734467 - -72.79082 -28.270462 ] +[-21.653 -39.830627 9.988983 -48.292953 -32.959183 -49.7164 + -47.617737 -51.76767 -37.42943 -35.06703 -46.111145 -31.748154 + -6.939003 -5.1853027 -27.427734 -44.695312 -52.027237 3.1541443 + -72.8221 -28.33014 ] diff --git a/examples/sgnn/run.py b/examples/sgnn/run.py index c65483223..f87c887b5 100755 --- a/examples/sgnn/run.py +++ b/examples/sgnn/run.py @@ -20,7 +20,7 @@ G = from_pdb('peg4.pdb') model = MolGNNForce(G, nn=1) model.load_params('model1.pickle') - E = model.forward(G.positions, G.box, model.params) + E = model.get_energy(G.positions, G.box, model.params) with open('set_test_lowT.pickle', 'rb') as ifile: data = pickle.load(ifile) @@ -31,7 +31,7 @@ box = jnp.eye(3) * 50 # energies = model.batch_forward(pos, box, model.params) - E, F = value_and_grad(model.forward, argnums=(0))(pos, box, model.params) + E, F = value_and_grad(model.get_energy, argnums=(0))(pos, box, model.params) F = -F print('Energy:', E) print('Force') diff --git a/examples/water_fullpol/ref_out b/examples/water_fullpol/ref_out index d01bb3ce4..c427a3583 100644 --- a/examples/water_fullpol/ref_out +++ b/examples/water_fullpol/ref_out @@ -1,8968 +1,8968 @@ # Electrostatic+Polarization Energy: -# -81309.89 kJ/mol +# -81314.14 kJ/mol # Dispersion+Damping Energy: -# 35247.438 kJ/mol -0.21692864396479 0.21692864396479 0.21390133 -0.083602449043148 0.083602449043148 0.0825554 --0.10808043357736 -0.10808043357736 -0.10772091 -0.043537789194407 0.043537789194407 0.04295096 -0.07918438520743301 0.07918438520743301 0.078181736 --0.004379975893683 -0.004379975893683 -0.004621891 -0.062748176183685 0.062748176183685 0.061963834 --0.010641687769786001 -0.010641687769786001 -0.010651692 --0.0379398226534 -0.0379398226534 -0.037606955 -0.069473417246748 0.069473417246748 0.06856775 -0.11157235140509 0.11157235140509 0.11082486 -0.21974870653725 0.21974870653725 0.2177054 -0.0027574238990888 0.0027574238990888 0.0027482726 -0.032943414529688 0.032943414529688 0.03268473 -0.030002325394805 0.030002325394805 0.029755421 -0.030200234429359 0.030200234429359 0.029837629 -0.02994685172015 0.02994685172015 0.0296712 -0.036000103152263 0.036000103152263 0.035716075 -0.14955581140668 0.14955581140668 0.14817628 --0.093919629253121 -0.093919629253121 -0.09272141 --0.14441795688556 -0.14441795688556 -0.14311108 -0.018370502666364 0.018370502666364 0.018221961 --0.016370008736788 -0.016370008736788 -0.016155422 --0.058618047326245995 -0.058618047326245995 -0.057962164 -0.037418683932172 0.037418683932172 0.037113823 -0.014523023224714 0.014523023224714 0.014553266 --0.018460546742029002 -0.018460546742029002 -0.018382877 -0.12220343516537001 0.12220343516537001 0.12129775 --0.036265362408789 -0.036265362408789 -0.036708385 --0.20623240487231997 -0.20623240487231997 -0.20471002 -0.0046030873112813 0.0046030873112813 0.004548052 -0.046350326400945996 0.046350326400945996 0.045589857 --0.061852189401926 -0.061852189401926 -0.0612637 -0.045874496535854 0.045874496535854 0.045590293 --0.008706651831945 -0.008706651831945 -0.008754679 --0.02206186472268 -0.02206186472268 -0.021935057 --0.072025676961274 -0.072025676961274 -0.07033909 -0.17629612021597002 0.17629612021597002 0.175604 --0.11056229269779999 -0.11056229269779999 -0.109626554 --0.014976753321429 -0.014976753321429 -0.014749486 -0.038796095146203 0.038796095146203 0.038694415 -0.0034623063345259 0.0034623063345259 0.0034889716 --0.011986022283806 -0.011986022283806 -0.011669505 -0.033713001420799 0.033713001420799 0.033509325 --0.046395722364147005 -0.046395722364147005 -0.046021905 -0.20436229095610997 0.20436229095610997 0.20278195 --0.080319004294203 -0.080319004294203 -0.07967916 -0.075678192606043 0.075678192606043 0.075205125 -0.05321281907471499 0.05321281907471499 0.052545436 -0.010558442660291 0.010558442660291 0.010397905 -0.047182399324872004 0.047182399324872004 0.046814803 -0.03628359013165 0.03628359013165 0.03607967 --0.028641513000461 -0.028641513000461 -0.02836776 -0.0071755344782335004 0.0071755344782335004 0.0071624485 --0.080374374899819 -0.080374374899819 -0.07878981 --0.23285859232253 -0.23285859232253 -0.23012865 -0.031599870467438 0.031599870467438 0.030314254 --0.0043600698065335 -0.0043600698065335 -0.004164746 --0.06614499280429201 -0.06614499280429201 -0.06533599 --0.011597705740217 -0.011597705740217 -0.011577642 --0.061587160461081994 -0.061587160461081994 -0.060714208 --0.047241133755854994 -0.047241133755854994 -0.046769578 -0.017328845231009 0.017328845231009 0.016849848 -0.07849881649698 0.07849881649698 0.07857407 --0.23534929209503003 -0.23534929209503003 -0.23206528 -0.012789438950227001 0.012789438950227001 0.010825394 -0.019110140276277998 0.019110140276277998 0.019062975 --0.025571103212333 -0.025571103212333 -0.025169699 -0.0038912917092649 0.0038912917092649 0.0036355734 -0.0027502961344909004 0.0027502961344909004 0.0029239606 --0.039930683146223 -0.039930683146223 -0.039245363 --0.011772708128093 -0.011772708128093 -0.011895806 --0.18055015350081 -0.18055015350081 -0.17865275 --0.14116032716919 -0.14116032716919 -0.13965443 -0.013380465544961 0.013380465544961 0.012963153 --0.022291931711938 -0.022291931711938 -0.022017496 --0.049135619384349 -0.049135619384349 -0.048808325 -0.033147020604922 0.033147020604922 0.03267181 --0.057379385092799995 -0.057379385092799995 -0.05671406 --0.010642150200058001 -0.010642150200058001 -0.010445449 -0.00044675036644025 0.00044675036644025 0.00036816113 -0.13448600903261002 0.13448600903261002 0.13420776 -0.041535175180148 0.041535175180148 0.041362252 -0.14014931992827 0.14014931992827 0.13858022 -0.015842579627271 0.015842579627271 0.015857423 -0.018348349457219 0.018348349457219 0.018304711 -0.017257160287657 0.017257160287657 0.017093789 -0.019069918272081002 0.019069918272081002 0.019077824 --0.029597253122693002 -0.029597253122693002 -0.029069578 -0.07545271531561 0.07545271531561 0.07473173 -0.10450065989043 0.10450065989043 0.10396775 --0.050557907146780996 -0.050557907146780996 -0.05082265 -0.17281068766802998 0.17281068766802998 0.17147443 -0.024294176179679 0.024294176179679 0.024318065 --0.027736725816797998 -0.027736725816797998 -0.027793787 -0.011477763491946 0.011477763491946 0.011410791 -0.026514355556429 0.026514355556429 0.02634067 -0.023168653187227998 0.023168653187227998 0.022797918 -0.07399742918737501 0.07399742918737501 0.07316621 -0.16545654385633002 0.16545654385633002 0.16383272 --0.14243292598184 -0.14243292598184 -0.14171922 -0.026806476031277 0.026806476031277 0.026020395 -0.020647560632836 0.020647560632836 0.020572508 --0.036669823712987 -0.036669823712987 -0.036515027 -0.023818313981368997 0.023818313981368997 0.023565691 -0.038750721117235 0.038750721117235 0.038243107 --0.034459349385173 -0.034459349385173 -0.03425801 --0.031640238852814 -0.031640238852814 -0.031435195 --0.08101668733053201 -0.08101668733053201 -0.07949344 --0.12498609261315999 -0.12498609261315999 -0.12484926 --0.17442366964267 -0.17442366964267 -0.172183 --0.0095467676220221 -0.0095467676220221 -0.009407298 --0.024232198811404003 -0.024232198811404003 -0.024223518 --0.02465690731279 -0.02465690731279 -0.024501303 --0.017202976491618 -0.017202976491618 -0.016803758 -0.0027674070060447 0.0027674070060447 0.0023134963 --0.089946429467399 -0.089946429467399 -0.08869649 -0.1544784631308 0.1544784631308 0.15343311 -0.038076105152813004 0.038076105152813004 0.037589964 -0.045564575959927 0.045564575959927 0.0453921 -0.043315874085374 0.043315874085374 0.042856183 -0.024165409375991 0.024165409375991 0.023840467 -0.0055652030491154005 0.0055652030491154005 0.005552703 -0.031646795079469 0.031646795079469 0.03150565 --0.017500220876632 -0.017500220876632 -0.017549457 -0.012336852438723999 0.012336852438723999 0.012282617 -0.019058616340944 0.019058616340944 0.01912484 --0.17816074947291 -0.17816074947291 -0.17675124 --0.04128446746941 -0.04128446746941 -0.040895574 -0.017791930917692 0.017791930917692 0.017537724 --0.041325103968841 -0.041325103968841 -0.0409782 --0.041209049010326 -0.041209049010326 -0.040869236 -0.013165869483449999 0.013165869483449999 0.013183546 --0.062501112970804 -0.062501112970804 -0.062149186 -0.016283553464663002 0.016283553464663002 0.016177114 -0.23948901765392 0.23948901765392 0.23594491 -0.0090491327804984 0.0090491327804984 0.009183429 --0.11721354916622001 -0.11721354916622001 -0.11660386 -0.028199525855575003 0.028199525855575003 0.027744023 -0.0093216319538604 0.0093216319538604 0.009259172 --0.034226310171399 -0.034226310171399 -0.034099117 -0.07902020082536199 0.07902020082536199 0.07772227 --0.004301576431228 -0.004301576431228 -0.0041458076 --0.0064501444751250995 -0.0064501444751250995 -0.006616786 --0.12268488829566 -0.12268488829566 -0.121656775 --0.036084406357555 -0.036084406357555 -0.03596747 --0.1899813370813 -0.1899813370813 -0.1888457 --0.051446410407303 -0.051446410407303 -0.05105478 --0.0083654317450568 -0.0083654317450568 -0.008322895 --0.031382696957832995 -0.031382696957832995 -0.03126927 --0.004886150382209901 -0.004886150382209901 -0.00486316 -0.0061651276051586995 0.0061651276051586995 0.0060677747 --0.052235180346342 -0.052235180346342 -0.0520249 -0.14532267485065 0.14532267485065 0.14396834 -0.11269861462670999 0.11269861462670999 0.11157353 --0.14313599945326 -0.14313599945326 -0.14038195 -0.033585010793659 0.033585010793659 0.03328624 -0.0023640669127653 0.0023640669127653 0.002401663 --0.018878533580572 -0.018878533580572 -0.018626975 -0.040312481703778 0.040312481703778 0.03987633 -0.052947200521496 0.052947200521496 0.052190654 --0.0063453448677246995 -0.0063453448677246995 -0.006008791 -0.090840941430892 0.090840941430892 0.08957531 -0.017734448166796 0.017734448166796 0.017069642 -0.20324413012818998 0.20324413012818998 0.20126128 -0.026647585495887003 0.026647585495887003 0.026345354 -0.031585775628743 0.031585775628743 0.031215465 -0.056673010935467005 0.056673010935467005 0.05609705 -0.015461127772528999 0.015461127772528999 0.01543122 --0.025780121099175 -0.025780121099175 -0.025666984 -0.043751891341974006 0.043751891341974006 0.04335909 -0.038374522510795 0.038374522510795 0.03751664 --0.21068760523486998 -0.21068760523486998 -0.2084726 --0.12156478404196 -0.12156478404196 -0.121490575 -0.017891239150928 0.017891239150928 0.017725892 --0.050217494111157 -0.050217494111157 -0.04984012 -0.005617489504616701 0.005617489504616701 0.005332636 -0.0086691627939296 0.0086691627939296 0.008404438 --0.040995646754923995 -0.040995646754923995 -0.040711384 --0.037450976422987 -0.037450976422987 -0.03740656 --0.11484572865085 -0.11484572865085 -0.11331509 --0.19369759369488998 -0.19369759369488998 -0.19152574 --0.0021592385612911 -0.0021592385612911 -0.0019421495 --0.0039983819997141 -0.0039983819997141 -0.003995606 --0.045218177534036993 -0.045218177534036993 -0.044759773 --0.013501926780456999 -0.013501926780456999 -0.013506487 --0.052071050265186 -0.052071050265186 -0.05147195 --0.039943236635851004 -0.039943236635851004 -0.039443024 -0.023195616937367 0.023195616937367 0.02294284 --0.0014350914167288 -0.0014350914167288 -0.0016104812 -0.0060960398025876 0.0060960398025876 0.005842048 -0.22532375134500002 0.22532375134500002 0.22333759 -0.053660687316523 0.053660687316523 0.053207327 --0.007129262973557799 -0.007129262973557799 -0.0070272367 -0.058091288853128 0.058091288853128 0.057469316 --0.021194647822906997 -0.021194647822906997 -0.021064105 -6.3563358080561e-05 6.3563358080561e-05 4.2430824e-05 -0.062689763015553 0.062689763015553 0.062159937 -0.21157526170268 0.21157526170268 0.20941602 -0.0016523181020187002 0.0016523181020187002 0.001535832 --0.12202744421098999 -0.12202744421098999 -0.12094021 -0.034759682997489 0.034759682997489 0.034437057 -0.0035422065934432997 0.0035422065934432997 0.0035215144 --0.063730862590161 -0.063730862590161 -0.0630242 -0.04112255977604799 0.04112255977604799 0.040684845 -0.014494633478199001 0.014494633478199001 0.014323226 --0.016180245705463 -0.016180245705463 -0.016037894 --0.22237949857556 -0.22237949857556 -0.21945219 -0.044513406022311 0.044513406022311 0.04537431 -0.0021763656345109997 0.0021763656345109997 0.0018957305 --0.07895735183668601 -0.07895735183668601 -0.077773415 --0.029007276777090002 -0.029007276777090002 -0.028297864 -0.022149416348536 0.022149416348536 0.021907536 --0.036806022121523 -0.036806022121523 -0.03644741 -0.043728871167814 0.043728871167814 0.043812633 -0.0012353836605337 0.0012353836605337 0.001273459 -0.26119155682042 0.26119155682042 0.2582751 --0.0096754644369937 -0.0096754644369937 -0.010097373 --0.020833741943857002 -0.020833741943857002 -0.020364929 -0.08200414666863601 0.08200414666863601 0.08081046 --0.017121692557584 -0.017121692557584 -0.016996587 --0.045248529272407 -0.045248529272407 -0.0444811 -0.036247703495589 0.036247703495589 0.03606619 -0.0014126632998909 0.0014126632998909 0.0012611158 -0.023114599585826998 0.023114599585826998 0.022940392 -0.1361807109924 0.1361807109924 0.13526982 --0.23616677771015002 -0.23616677771015002 -0.23472813 -0.0071062701454752 0.0071062701454752 0.0069688237 -0.010279888319102001 0.010279888319102001 0.010222509 --0.039529407993348996 -0.039529407993348996 -0.039340712 --0.0062754497586594 -0.0062754497586594 -0.0062383004 -0.075162198599666 0.075162198599666 0.074448854 --0.023122231792449998 -0.023122231792449998 -0.023034336 -0.0053079368314385 0.0053079368314385 0.0052897776 -0.18253992435027 0.18253992435027 0.18041663 -0.15907897099343998 0.15907897099343998 0.15795171 --0.15422217604308 -0.15422217604308 -0.15013431 --0.008181021288655199 -0.008181021288655199 -0.0081438795 -0.050708320381696 0.050708320381696 0.050279275 --0.038276938835631 -0.038276938835631 -0.03760489 -0.079307856567051 0.079307856567051 0.07840253 -0.016187561180306002 0.016187561180306002 0.016035587 --0.0015998832759651 -0.0015998832759651 -0.0012042973 --0.013533647642291001 -0.013533647642291001 -0.013826848 --0.1451135406209 -0.1451135406209 -0.14434983 -0.036420387102891 0.036420387102891 0.035954893 -0.0073559765320048995 0.0073559765320048995 0.007307117 --0.028161776889012 -0.028161776889012 -0.028065564 -0.034779724426289 0.034779724426289 0.03455801 --0.039285975154478 -0.039285975154478 -0.03909296 --0.054117914704778 -0.054117914704778 -0.0537834 -0.0040320344039743 0.0040320344039743 0.0039888057 -0.27556072626732 0.27556072626732 0.27193332 --0.0070033232435173 -0.0070033232435173 -0.008152457 --0.07337312786535101 -0.07337312786535101 -0.07145678 -0.052751814507904005 0.052751814507904005 0.05197764 -0.0047931428392931005 0.0047931428392931005 0.0046343324 --0.058139839447074 -0.058139839447074 -0.05696661 -0.07153817680796799 0.07153817680796799 0.07056197 -0.0085986881319289 0.0085986881319289 0.008489071 -0.048488134158103 0.048488134158103 0.048074465 -0.0089215405373147 0.0089215405373147 0.009976386 -0.075201384953376 0.075201384953376 0.07367604 --0.22372471589562 -0.22372471589562 -0.22047085 -0.02164391293294 0.02164391293294 0.021637553 --0.014949916769856998 -0.014949916769856998 -0.015026919 --0.057457590521206 -0.057457590521206 -0.057027977 --0.024421755426802 -0.024421755426802 -0.023647454 -0.064389907611759 0.064389907611759 0.06298025 --0.063118416344403 -0.063118416344403 -0.06192259 --0.19909351589917 -0.19909351589917 -0.1959037 -0.089996471008368 0.089996471008368 0.088193394 -0.14524256692923 0.14524256692923 0.1428281 --0.048081341549924 -0.048081341549924 -0.04743702 --0.013532597813569 -0.013532597813569 -0.013580568 -0.033762334751498 0.033762334751498 0.033203635 --0.020515827706962003 -0.020515827706962003 -0.020105135 -0.070402343925898 0.070402343925898 0.06924929 -0.012118951738551 0.012118951738551 0.011786461 -0.11003481135446999 0.11003481135446999 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-0.056549953316868996 -0.056664158 +0.09477525172988599 0.09477525172988599 0.094912305 +-0.13285597343507 -0.13285597343507 -0.13266492 +-0.016408591040798 -0.016408591040798 -0.01641656 +0.025820256998641003 0.025820256998641003 0.02579925 +-0.011732492629823 -0.011732492629823 -0.011729635 +-0.012364659963145001 -0.012364659963145001 -0.012367904 +0.0017304457744827999 0.0017304457744827999 0.0017208045 +-0.08004641648365601 -0.08004641648365601 -0.07998892 +0.11372509263713 0.11372509263713 0.11384508 +0.10941948078356001 0.10941948078356001 0.10915513 +-0.025419369616535 -0.025419369616535 -0.025540732 +0.032362718514123 0.032362718514123 0.032356687 +0.0065668013003698 0.0065668013003698 0.0065633724 +0.009632748100431101 0.009632748100431101 0.009592974 +0.023864435998062 0.023864435998062 0.023883719 +0.020326926237621 0.020326926237621 0.020288777 +-0.050274321167368 -0.050274321167368 -0.050287653 diff --git a/examples/water_fullpol/run.py b/examples/water_fullpol/run.py index d5911b9b5..037e95d4d 100755 --- a/examples/water_fullpol/run.py +++ b/examples/water_fullpol/run.py @@ -4,7 +4,7 @@ import openmm.app as app import openmm.unit as unit from dmff.api import Hamiltonian -from jax_md import space, partition +from dmff.common import nblist from jax import value_and_grad import pickle @@ -24,10 +24,9 @@ a, b, c = pdb.topology.getPeriodicBoxVectors() box = jnp.array([a._value, b._value, c._value]) * 10 # neighbor list - displacement_fn, shift_fn = space.periodic_general(box, fractional_coordinates=False) - neighbor_list_fn = partition.neighbor_list(displacement_fn, box, rc, 0, format=partition.OrderedSparse) - nbr = neighbor_list_fn.allocate(positions) - pairs = nbr.idx.T + nbl = nblist.NeighborList(box, rc) + nbl.allocate(positions) + pairs = nbl.pairs E_disp, F_disp = value_and_grad(pot_disp)(positions, box, pairs, disp_generator.params) diff --git a/tests/data/admp.xml b/tests/data/admp.xml index 0dc44c980..53e25cb14 100644 --- a/tests/data/admp.xml +++ b/tests/data/admp.xml @@ -25,13 +25,11 @@ c0="-1.0614" dX="0.0" dY="0.0" dZ="-0.023671684" qXX="0.000150963" qXY="0.0" qYY="0.00008707" qXZ="0.0" qYZ="0.0" qZZ="-0.000238034" - oXXX="0.0" oXXY="0.0" oXYY="0.0" oYYY="0.0" oXXZ="0.0000" oXYZ="0.0" oYYZ="0.00000" oXZZ="0.0" oYZZ="0.0" oZZZ="-0.0000" /> From eba716ed6d303e78e672aee5ebbddb24f100b5f7 Mon Sep 17 00:00:00 2001 From: KuangYu Date: Tue, 14 Jun 2022 13:19:32 +0800 Subject: [PATCH 3/3] Fix the fluctuating atom charge demo --- .../fluctuated_water_ff.ipynb | 62 +++++++++++++------ 1 file changed, 43 insertions(+), 19 deletions(-) diff --git a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb index 58af7ec07..0fa7dedec 100644 --- a/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb +++ b/examples/fluctuated_leading_term_waterff/fluctuated_water_ff.ipynb @@ -13,7 +13,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 1, "id": "28b869ac", "metadata": {}, "outputs": [], @@ -41,7 +41,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 2, "id": "2dad4351", "metadata": {}, "outputs": [ @@ -68,7 +68,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 11, "id": "18d5650f", "metadata": {}, "outputs": [ @@ -84,12 +84,12 @@ " [ 4 5 -1]\n", " [ 3 5 -1]\n", " [ 3 4 -1]]\n", - "None\n" + "5\n" ] } ], "source": [ - "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, steps_pol=5)\n", + "potentials = H.createPotential(pdb.topology, nonbondedCutoff=rc*unit.angstrom, step_pol=5)\n", "pot_disp = potentials[-2]\n", "pot_pme = potentials[-1]\n", "\n", @@ -111,7 +111,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 4, "id": "39f6d776", "metadata": {}, "outputs": [ @@ -146,7 +146,7 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": 5, "id": "bae85400", "metadata": { "scrolled": true @@ -156,7 +156,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".admp_calculator at 0x7fd6c02f2950>\n" + ".admp_calculator at 0x7f59d034e830>\n" ] } ], @@ -211,7 +211,7 @@ }, { "cell_type": "code", - "execution_count": 9, + "execution_count": 6, "id": "8680d936", "metadata": {}, "outputs": [], @@ -231,7 +231,7 @@ }, { "cell_type": "code", - "execution_count": 10, + "execution_count": 7, "id": "bb2af638", "metadata": {}, "outputs": [ @@ -277,7 +277,7 @@ }, { "cell_type": "code", - "execution_count": 11, + "execution_count": 8, "id": "f74f9f6c", "metadata": {}, "outputs": [ @@ -312,26 +312,50 @@ "name": "stdout", "output_type": "stream", "text": [ - "[[ 7.6667786 -11.7369795 7.985573 ]\n", - " [-75.11585 58.206787 25.156063 ]\n", - " [ 1.8800697 4.9668303 -14.624431 ]\n", - " [ 67.59385 -38.273987 -20.533588 ]\n", - " [ 2.5327225 5.2766438 -4.1624002]\n", - " [ -4.5456085 -18.439816 6.118574 ]]\n" + "[[ 7.6653423 -11.747272 7.999815 ]\n", + " [-75.19945 58.282196 25.169626 ]\n", + " [ 1.8799052 4.969598 -14.643274 ]\n", + " [ 67.67523 -38.337395 -20.55421 ]\n", + " [ 2.5347214 5.280134 -4.1624823]\n", + " [ -4.551193 -18.451092 6.1247015]]\n" ] } ], "source": [ - "force_fn = jax.grad(potential_fn, argnums=(0))\n", + "force_fn = jax.jit(jax.grad(potential_fn, argnums=(0)))\n", "F = force_fn(positions, box, pairs)\n", "print(F)" ] }, { "cell_type": "code", - "execution_count": null, + "execution_count": 13, "id": "e723ed6f", "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "[[ 7.665777 -11.743576 8.00062 ]\n", + " [-75.19835 58.281765 25.170254 ]\n", + " [ 1.8792243 4.9697785 -14.642523 ]\n", + " [ 67.675674 -38.338062 -20.55489 ]\n", + " [ 2.5349426 5.279976 -4.1608496]\n", + " [ -4.5494537 -18.451893 6.1248045]]\n" + ] + } + ], + "source": [ + "F = force_fn(positions, box, pairs)\n", + "print(F)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7187faa9", + "metadata": {}, "outputs": [], "source": [] }