diff --git a/qml/compound.py b/qml/compound.py index a553ffce6..1def6da03 100644 --- a/qml/compound.py +++ b/qml/compound.py @@ -1,6 +1,6 @@ # MIT License # -# Copyright (c) 2016 Anders Steen Christensen, Felix Faber +# Copyright (c) 2016-2017 Anders Steen Christensen, Felix Faber, Lars Andersen Bratholm # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to deal @@ -70,7 +70,7 @@ def __init__(self, xyz = None): if xyz is not None: self.read_xyz(xyz) - def generate_coulomb_matrix(self, size = 23, sorting = "row-norm"): + def generate_coulomb_matrix(self, size = 23, sorting = "row-norm", indices = None): """ Creates a Coulomb Matrix representation of a molecule. A matrix :math:`M` is constructed with elements @@ -132,7 +132,8 @@ def generate_eigenvalue_coulomb_matrix(self, size = 23): self.nuclear_charges, self.coordinates, size = size) def generate_atomic_coulomb_matrix(self, size = 23, sorting = "row-norm", - central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1): + central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1, + indices = None): """ Creates a Coulomb Matrix representation of the local environment of a central atom. For each central atom :math:`k`, a matrix :math:`M` is constructed with elements @@ -178,6 +179,11 @@ def generate_atomic_coulomb_matrix(self, size = 23, sorting = "row-norm", The upper triangular of M, including the diagonal, is concatenated to a 1D vector representation. + + The representation can be calculated for a subset by either specifying + ``indices = [0,1,...]``, where :math:`[0,1,...]` are the requested atom indices, + or by specifying ``indices = 'C'`` to only calculate central carbon atoms. + The representation is calculated using an OpenMP parallel Fortran routine. :param size: The size of the largest molecule supported by the representation @@ -194,6 +200,8 @@ def generate_atomic_coulomb_matrix(self, size = 23, sorting = "row-norm", :type interaction_cutoff: float :param interaction_decay: The distance over which the the coulomb interaction decays from full to none :type interaction_decay: float + :param indices: Subset indices or atomtype + :type indices: Nonetype/array/string :return: nD representation - shape (:math:`N_{atoms}`, size(size+1)/2) @@ -202,7 +210,7 @@ def generate_atomic_coulomb_matrix(self, size = 23, sorting = "row-norm", self.representation = generate_atomic_coulomb_matrix( - self.nuclear_charges, self.coordinates, size = size, + self.nuclear_charges, self.coordinates, size = size, indices = indices, sorting = sorting, central_cutoff = central_cutoff, central_decay = central_decay, interaction_cutoff = interaction_cutoff, interaction_decay = interaction_decay) @@ -284,7 +292,6 @@ def generate_slatm(self, mbtypes, if local: slatm = np.asarray(slatm) self.representation = slatm - def read_xyz(self, filename): """(Re-)initializes the Compound-object with data from an xyz-file. diff --git a/qml/frepresentations.f90 b/qml/frepresentations.f90 index 61eef67ea..65a0e7aaf 100644 --- a/qml/frepresentations.f90 +++ b/qml/frepresentations.f90 @@ -1,6 +1,6 @@ ! MIT License ! -! Copyright (c) 2016 Anders Steen Christensen +! Copyright (c) 2016-2017 Anders Steen Christensen, Lars Andersen Bratholm ! ! Permission is hereby granted, free of charge, to any person obtaining a copy ! of this software and associated documentation files (the "Software"), to deal @@ -204,18 +204,21 @@ subroutine fgenerate_unsorted_coulomb_matrix(atomic_charges, coordinates, nmax, end subroutine fgenerate_unsorted_coulomb_matrix -subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, nmax, & - & cent_cutoff, cent_decay, int_cutoff, int_decay, cm) +subroutine fgenerate_local_coulomb_matrix(central_atom_indices, central_natoms, & + & atomic_charges, coordinates, natoms, nmax, cent_cutoff, cent_decay, & + & int_cutoff, int_decay, cm) implicit none + integer, intent(in) :: central_natoms + integer, dimension(:), intent(in) :: central_atom_indices double precision, dimension(:), intent(in) :: atomic_charges double precision, dimension(:,:), intent(in) :: coordinates integer,intent(in) :: natoms integer, intent(in) :: nmax double precision, intent(inout) :: cent_cutoff, cent_decay, int_cutoff, int_decay - double precision, dimension(natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm + double precision, dimension(central_natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm integer :: idx @@ -232,10 +235,11 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n double precision, allocatable, dimension(:, :) :: distance_matrix double precision, allocatable, dimension(:, :) :: distance_matrix_tmp - integer i, j, m, n, k + integer i, j, m, n, k, l double precision, parameter :: pi = 4.0d0 * atan(1.0d0) + if (size(coordinates, dim=1) /= size(atomic_charges, dim=1)) then write(*,*) "ERROR: Coulomb matrix generation" write(*,*) size(coordinates, dim=1), "coordinates, but", & @@ -287,25 +291,28 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n enddo !$OMP END PARALLEL DO - do i = 1, natoms - if (cutoff_count(i) > nmax) then + do i = 1, central_natoms + j = central_atom_indices(i) + if (cutoff_count(j) > nmax) then write(*,*) "ERROR: Coulomb matrix generation" write(*,*) nmax, "size set, but", & - & cutoff_count(i), "size needed!" + & cutoff_count(j), "size needed!" stop endif enddo ! Allocate temporary - allocate(pair_distance_matrix(natoms, natoms, natoms)) - allocate(row_norms(natoms, natoms)) + allocate(pair_distance_matrix(natoms, natoms, central_natoms)) + allocate(row_norms(natoms, central_natoms)) pair_distance_matrix = 0.0d0 row_norms = 0.0d0 - !$OMP PARALLEL DO PRIVATE(pair_norm, prefactor) REDUCTION(+:row_norms) COLLAPSE(2) + + !$OMP PARALLEL DO PRIVATE(pair_norm, prefactor, k) REDUCTION(+:row_norms) COLLAPSE(2) do i = 1, natoms - do k = 1, natoms + do l = 1, central_natoms + k = central_atom_indices(l) ! self interaction if (distance_matrix(i,k) > cent_cutoff) then cycle @@ -318,8 +325,8 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n endif pair_norm = prefactor * prefactor * 0.5d0 * atomic_charges(i) ** 2.4d0 - pair_distance_matrix(i,i,k) = pair_norm - row_norms(i,k) = row_norms(i,k) + pair_norm * pair_norm + pair_distance_matrix(i,i,l) = pair_norm + row_norms(i,l) = row_norms(i,l) + pair_norm * pair_norm do j = i+1, natoms if (distance_matrix(j,k) > cent_cutoff) then @@ -344,32 +351,34 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n & * (distance_matrix(j,k) - cent_cutoff + cent_decay) / cent_decay) + 1) endif - pair_distance_matrix(i, j, k) = pair_norm - pair_distance_matrix(j, i, k) = pair_norm + pair_distance_matrix(i, j, l) = pair_norm + pair_distance_matrix(j, i, l) = pair_norm pair_norm = pair_norm * pair_norm - row_norms(i,k) = row_norms(i,k) + pair_norm - row_norms(j,k) = row_norms(j,k) + pair_norm + row_norms(i,l) = row_norms(i,l) + pair_norm + row_norms(j,l) = row_norms(j,l) + pair_norm enddo enddo enddo !$OMP END PARALLEL DO ! Allocate temporary - allocate(sorted_atoms_all(natoms, natoms)) + allocate(sorted_atoms_all(natoms, central_natoms)) - !$OMP PARALLEL DO - do k = 1, natoms - row_norms(k,k) = huge_double + !$OMP PARALLEL DO PRIVATE(k) + do l = 1, central_natoms + k = central_atom_indices(l) + row_norms(k,l) = huge_double enddo !$OMP END PARALLEL DO - !$OMP PARALLEL DO PRIVATE(j) - do k = 1, natoms + !$OMP PARALLEL DO PRIVATE(j,k) + do l = 1, central_natoms + k = central_atom_indices(l) !$OMP CRITICAL do i = 1, cutoff_count(k) - j = maxloc(row_norms(:,k), dim=1) - sorted_atoms_all(i, k) = j - row_norms(j,k) = 0.0d0 + j = maxloc(row_norms(:,l), dim=1) + sorted_atoms_all(i, l) = j + row_norms(j,l) = 0.0d0 enddo !$OMP END CRITICAL enddo @@ -383,14 +392,15 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n ! Fill coulomb matrix according to sorted row-2-norms cm = 0.0d0 - !$OMP PARALLEL DO PRIVATE(i, j, idx) - do k = 1, natoms + !$OMP PARALLEL DO PRIVATE(i, j, k, idx) + do l = 1, central_natoms + k = central_atom_indices(l) do m = 1, cutoff_count(k) - i = sorted_atoms_all(m, k) + i = sorted_atoms_all(m, l) idx = (m*m+m)/2 - m do n = 1, m - j = sorted_atoms_all(n, k) - cm(k, idx+n) = pair_distance_matrix(i,j,k) + j = sorted_atoms_all(n, l) + cm(l, idx+n) = pair_distance_matrix(i,j,l) enddo enddo enddo @@ -403,18 +413,20 @@ subroutine fgenerate_local_coulomb_matrix(atomic_charges, coordinates, natoms, n end subroutine fgenerate_local_coulomb_matrix -subroutine fgenerate_atomic_coulomb_matrix(atomic_charges, coordinates, natoms, nmax, & - & cent_cutoff, cent_decay, int_cutoff, int_decay, cm) +subroutine fgenerate_atomic_coulomb_matrix(central_atom_indices, central_natoms, atomic_charges, & + & coordinates, natoms, nmax, cent_cutoff, cent_decay, int_cutoff, int_decay, cm) implicit none + integer, dimension(:), intent(in) :: central_atom_indices + integer, intent(in) :: central_natoms double precision, dimension(:), intent(in) :: atomic_charges double precision, dimension(:,:), intent(in) :: coordinates integer,intent(in) :: natoms integer, intent(in) :: nmax double precision, intent(inout) :: cent_cutoff, cent_decay, int_cutoff, int_decay - double precision, dimension(natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm + double precision, dimension(central_natoms, ((nmax + 1) * nmax) / 2), intent(out):: cm integer :: idx @@ -430,7 +442,7 @@ subroutine fgenerate_atomic_coulomb_matrix(atomic_charges, coordinates, natoms, double precision, allocatable, dimension(:, :) :: distance_matrix double precision, allocatable, dimension(:, :) :: distance_matrix_tmp - integer i, j, m, n, k + integer i, j, m, n, k, l double precision, parameter :: pi = 4.0d0 * atan(1.0d0) @@ -485,11 +497,12 @@ subroutine fgenerate_atomic_coulomb_matrix(atomic_charges, coordinates, natoms, enddo !$OMP END PARALLEL DO - do i = 1, natoms - if (cutoff_count(i) > nmax) then + do i = 1, central_natoms + k = central_atom_indices(i) + if (cutoff_count(k) > nmax) then write(*,*) "ERROR: Coulomb matrix generation" write(*,*) nmax, "size set, but", & - & cutoff_count(i), "size needed!" + & cutoff_count(k), "size needed!" stop endif enddo @@ -520,20 +533,22 @@ subroutine fgenerate_atomic_coulomb_matrix(atomic_charges, coordinates, natoms, !$OMP END PARALLEL DO ! Allocate temporary - allocate(sorted_atoms_all(natoms, natoms)) + allocate(distance_matrix_tmp(natoms, natoms)) + allocate(sorted_atoms_all(natoms, central_natoms)) distance_matrix_tmp = distance_matrix !Generate sorted list of atom ids by distance matrix - !$OMP PARALLEL DO PRIVATE(j) - do k = 1, natoms - !$OMP CRITICAL - do i = 1, cutoff_count(k) - j = minloc(distance_matrix_tmp(:,k), dim=1) - sorted_atoms_all(i, k) = j - distance_matrix_tmp(j, k) = huge_double - enddo - !$OMP END CRITICAL - enddo + !$OMP PARALLEL DO PRIVATE(j, k) + do l = 1, central_natoms + k = central_atom_indices(l) + !$OMP CRITICAL + do i = 1, cutoff_count(k) + j = minloc(distance_matrix_tmp(:,k), dim=1) + sorted_atoms_all(i, l) = j + distance_matrix_tmp(j, k) = huge_double + enddo + !$OMP END CRITICAL + enddo !$OMP END PARALLEL DO ! Clean up @@ -544,34 +559,36 @@ subroutine fgenerate_atomic_coulomb_matrix(atomic_charges, coordinates, natoms, pair_norm = 0.0d0 - do k = 1, natoms - do m = 1, cutoff_count(k) - i = sorted_atoms_all(m, k) + !$OMP PARALLEL DO PRIVATE(i, prefactor, idx, j, pair_norm, k) + do l = 1, central_natoms + k = central_atom_indices(l) + do m = 1, cutoff_count(k) + i = sorted_atoms_all(m, l) - if (distance_matrix(i,k) > cent_cutoff) then - cycle - endif - prefactor = 1.0d0 - if (distance_matrix(i,k) > cent_cutoff - cent_decay) then - prefactor = 0.5d0 * (cos(pi & - & * (distance_matrix(i,k) - cent_cutoff + cent_decay) & - & / cent_decay) + 1.0d0) - endif + if (distance_matrix(i,k) > cent_cutoff) then + cycle + endif + prefactor = 1.0d0 + if (distance_matrix(i,k) > cent_cutoff - cent_decay) then + prefactor = 0.5d0 * (cos(pi & + & * (distance_matrix(i,k) - cent_cutoff + cent_decay) & + & / cent_decay) + 1.0d0) + endif - idx = (m*m+m)/2 - m - do n = 1, m - j = sorted_atoms_all(n, k) - - pair_norm = prefactor * pair_distance_matrix(i, j) - if (distance_matrix(j,k) > cent_cutoff - cent_decay) then - pair_norm = pair_norm * 0.5d0 * (cos(pi & - & * (distance_matrix(j,k) - cent_cutoff + cent_decay) & - & / cent_decay) + 1) - endif - cm(k, idx+n) = pair_norm - enddo + idx = (m*m+m)/2 - m + do n = 1, m + j = sorted_atoms_all(n, l) + + pair_norm = prefactor * pair_distance_matrix(i, j) + if (distance_matrix(j,k) > cent_cutoff - cent_decay) then + pair_norm = pair_norm * 0.5d0 * (cos(pi & + & * (distance_matrix(j,k) - cent_cutoff + cent_decay) & + & / cent_decay) + 1) + endif + cm(l, idx+n) = pair_norm enddo enddo + enddo ! Clean up deallocate(distance_matrix) diff --git a/qml/representations.py b/qml/representations.py index 990445ab0..e7787b9cd 100644 --- a/qml/representations.py +++ b/qml/representations.py @@ -1,6 +1,6 @@ # MIT License # -# Copyright (c) 2017 Anders Steen Christensen, Lars A. Bratholm and Bing Huang +# Copyright (c) 2017 Anders Steen Christensen, Lars Andersen Bratholm and Bing Huang # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to deal @@ -85,9 +85,9 @@ def generate_coulomb_matrix(nuclear_charges, coordinates, size = 23, sorting = " print("ERROR: Unknown sorting scheme requested") raise SystemExit - def generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sorting = "distance", - central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1): + central_cutoff = 1e6, central_decay = -1, interaction_cutoff = 1e6, interaction_decay = -1, + indices = None): """ Creates a Coulomb Matrix representation of the local environment of a central atom. For each central atom :math:`k`, a matrix :math:`M` is constructed with elements @@ -133,6 +133,11 @@ def generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sort The upper triangular of M, including the diagonal, is concatenated to a 1D vector representation. + + The representation can be calculated for a subset by either specifying + ``indices = [0,1,...]``, where :math:`[0,1,...]` are the requested atom indices, + or by specifying ``indices = 'C'`` to only calculate central carbon atoms. + The representation is calculated using an OpenMP parallel Fortran routine. :param nuclear_charges: Nuclear charges of the atoms in the molecule @@ -153,6 +158,8 @@ def generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sort :type interaction_cutoff: float :param interaction_decay: The distance over which the the coulomb interaction decays from full to none :type interaction_decay: float + :param indices: Subset indices or atomtype + :type indices: Nonetype/array/string :return: nD representation - shape (:math:`N_{atoms}`, size(size+1)/2) @@ -160,13 +167,31 @@ def generate_atomic_coulomb_matrix(nuclear_charges, coordinates, size = 23, sort """ + if indices == None: + nindices = len(nuclear_charges) + indices = np.arange(1,1+nindices, 1, dtype = int) + elif type("") == type(indices): + if indices in NUCLEAR_CHARGE: + indices = np.where(nuclear_charges == NUCLEAR_CHARGE[indices])[0] + 1 + nindices = indices.size + if nindices == 0: + return np.zeros((0,0)) + + else: + print("ERROR: Unknown value %s given for 'indices' variable" % indices) + raise SystemExit + else: + indices = np.asarray(indices, dtype = int) + 1 + nindices = indices.size + + if (sorting == "row-norm"): - return fgenerate_local_coulomb_matrix(nuclear_charges, + return fgenerate_local_coulomb_matrix(indices, nindices, nuclear_charges, coordinates, nuclear_charges.size, size, central_cutoff, central_decay, interaction_cutoff, interaction_decay) elif (sorting == "distance"): - return fgenerate_atomic_coulomb_matrix(nuclear_charges, + return fgenerate_atomic_coulomb_matrix(indices, nindices, nuclear_charges, coordinates, nuclear_charges.size, size, central_cutoff, central_decay, interaction_cutoff, interaction_decay) @@ -250,7 +275,6 @@ def generate_bob(nuclear_charges, coordinates, atomtypes, asize = {"O":3, "C":7, return fgenerate_bob(nuclear_charges, coordinates, nuclear_charges, ids, nmax, n) - def get_slatm_mbtypes(nuclear_charges, pbc='000'): """ Get the list of minimal types of many-body terms in a dataset. This resulting list @@ -309,7 +333,6 @@ def get_slatm_mbtypes(nuclear_charges, pbc='000'): return mbtypes #, np.array(zs_ravel), np.array(nas) - def generate_slatm(coordinates, nuclear_charges, mbtypes, unit_cell=None, local=False, sigmas=[0.05,0.05], dgrids=[0.03,0.03], rcut=4.8, alchemy=False, pbc='000', rpower=6): diff --git a/tests/data/atomic_coulomb_matrix_representation_distance_sorted.txt b/tests/data/atomic_coulomb_matrix_representation_distance_sorted.txt new file mode 100644 index 000000000..80e219b36 --- /dev/null +++ b/tests/data/atomic_coulomb_matrix_representation_distance_sorted.txt @@ -0,0 +1,124 @@ +3.685810520e+01 5.637511841e+00 5.000000000e-01 2.995966014e+01 2.647942984e+00 3.685810520e+01 1.366188799e+01 1.621906031e+00 2.511206775e+01 3.685810520e+01 1.848316642e+00 2.340773167e-01 2.812455021e+00 5.527366810e+00 5.000000000e-01 1.777833378e+00 2.341504421e-01 2.372709692e+00 2.942393479e+00 3.428869943e-01 5.000000000e-01 1.693565472e+00 2.257310666e-01 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2.930954704e+00 2.230165216e+00 1.814147752e+00 6.900025431e+00 4.067977263e-01 3.381331935e-01 2.751642859e-01 3.277203000e-01 3.942028091e-01 2.706516508e-01 2.768934980e-01 2.792217237e-01 2.397059426e-01 5.000000000e-01 1.814134921e+00 2.930981407e+00 2.229553402e+00 2.287860183e+00 6.900024378e+00 2.768731865e-01 2.792358765e-01 2.397058516e-01 3.941087468e-01 3.275701889e-01 2.706180502e-01 4.069151576e-01 3.383202479e-01 2.752084326e-01 6.148739925e-01 5.000000000e-01 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 diff --git a/tests/data/eigenvalue_coulomb_matrix_representation.txt b/tests/data/eigenvalue_coulomb_matrix_representation.txt new file mode 100644 index 000000000..cba8829bf --- /dev/null +++ b/tests/data/eigenvalue_coulomb_matrix_representation.txt @@ -0,0 +1,10 @@ +1.250726879e+02 4.540938889e+01 1.698020351e+01 1.431822726e+01 3.906495595e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -3.867537429e-02 -2.820199687e-01 -4.573365589e-01 -7.079149287e-01 -9.099281091e-01 +1.151615868e+02 4.881885871e+01 2.395834183e+01 1.287122167e+01 9.394697151e+00 1.293529945e-01 0.000000000e+00 -7.025128458e-02 -7.125064768e-02 -1.246546160e-01 -1.535039349e-01 -1.696710371e-01 -3.258540252e-01 -5.140916554e-01 -6.765120088e-01 -8.950223396e-01 -1.042119461e+00 +1.189056060e+02 5.103243144e+01 2.301273537e+01 8.614411823e+00 3.808768061e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -1.157426401e-03 -1.092926673e-01 -2.639914590e-01 -6.810228753e-01 -1.027360084e+00 +1.192849858e+02 5.186714311e+01 2.372163699e+01 5.841982021e+00 3.176851825e+00 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-7.287242773e-01 -8.282990379e-01 -1.038081066e+00 +1.222328141e+02 4.556024708e+01 2.404558706e+01 1.090681002e+01 2.506181904e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 0.000000000e+00 -7.460984648e-03 -6.869045466e-02 -1.141822672e-01 -7.397383525e-01 -1.030439883e+00 +1.195308461e+02 4.221302919e+01 2.410927785e+01 1.623264179e+01 8.120913601e+00 7.113442198e-02 0.000000000e+00 -2.667959114e-02 -8.606617808e-02 -1.094679848e-01 -1.350172283e-01 -1.672342174e-01 -2.583822389e-01 -5.128070226e-01 -8.160522987e-01 -8.478784498e-01 -1.027129517e+00 +1.239972946e+02 3.074763292e+01 2.399739643e+01 2.399499946e+01 7.471295657e+00 3.472090476e-02 1.681756968e-02 0.000000000e+00 -2.301165158e-02 -1.182229236e-01 -1.326115900e-01 -1.581530629e-01 -1.830420736e-01 -7.075857805e-01 -8.165534186e-01 -8.204997319e-01 -1.009349091e+00 diff --git a/tests/test_representations.py b/tests/test_representations.py index 22cb599ea..b008ad4b2 100644 --- a/tests/test_representations.py +++ b/tests/test_representations.py @@ -22,318 +22,173 @@ from __future__ import print_function +import itertools +import contextlib +from collections import defaultdict import numpy as np import os import qml from qml.representations import * from qml.data import NUCLEAR_CHARGE +def get_asize(mols, pad): -test_dir = os.path.dirname(os.path.realpath(__file__)) - -# Generate a compound -mol = qml.Compound(xyz = "%s/qm7/0100.xyz" % test_dir) - -def test_coulomb_matrix(): - - size = mol.nuclear_charges.size + 1 # +1 to check that dummy atoms are handled correctly - - # Generate coulomb matrix representation, sorted by row-norm, using the Compound class - mol.generate_coulomb_matrix(size = size, sorting = "row-norm") - - # Generate coulomb matrix representation, sorted by row-norm, using the python interface - cm = generate_coulomb_matrix(mol.nuclear_charges, - mol.coordinates, size = size, sorting = "row-norm") - - assert np.allclose(mol.representation, cm), "Error in coulomb matrix representation" - - # compare unsorted coulomb matrix implementations - mol.generate_coulomb_matrix(size = size, sorting = "unsorted") - - cm_matrix, cm_feature_vector = unsorted_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size) - - assert np.allclose(cm_feature_vector, mol.representation), "Error in coulomb matrix representation" - - # compare sorted coulomb matrix implementation - cm_feature_vector = unsorted_to_sorted(cm_feature_vector) - - assert np.allclose(cm, cm_feature_vector), "Error in coulomb matrix representation" - -def unsorted_to_sorted(cm): - - size = (-1 + int(np.sqrt(1 + 8*cm.size))) // 2 - norms = np.zeros(size) - for i in range(size): - for j in range(size): - if j < i: - idx = (i * (i+1)) // 2 + j - else: - idx = (j * (j+1)) // 2 + i - norms[i] += cm[idx]**2 - - sortargs = np.argsort(norms)[::-1] - - sorted_cm = np.zeros(cm.size) - - for i in range(size): - si = sortargs[i] - for j in range(i+1): - sj = sortargs[j] - if j < i: - idx = (i*(i+1))//2 + j - else: - idx = (j*(j+1))//2 + i - if sj < si: - idy = (si*(si+1))//2 + sj - else: - idy = (sj*(sj+1))//2 + si - - sorted_cm[idx] = cm[idy] - - return sorted_cm - -def unsorted_coulomb_matrix(nuclear_charges, coordinates, size): - - natoms = nuclear_charges.size - cm = np.zeros((size, size)) - feature_vector = np.zeros((size*(size+1))//2) - for i in range(natoms): - cm[i,i] = 0.5 * nuclear_charges[i] ** 2.4 - idx = (i*(i+1))//2 - feature_vector[idx+i] = cm[i,i] - for j in range(i): - d = np.sqrt(np.sum((coordinates[i] - coordinates[j])**2)) - cm[i,j] = nuclear_charges[i] * nuclear_charges[j] / d - cm[j,i] = nuclear_charges[i] * nuclear_charges[j] / d - feature_vector[idx+j] = cm[i,j] - - return cm, feature_vector - -def test_atomic_coulomb_matrix(): - - size = mol.nuclear_charges.size + 1 # +1 to check that dummy atoms are handled correctly - - # Generate atomic coulomb matrix representation, sorted by distance, using the Compound class - mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance") - - # Generate atomic coulomb matrix representation, sorted by distance, using the python interface - acm = generate_atomic_coulomb_matrix(mol.nuclear_charges, - mol.coordinates, size = size, sorting = "distance") - - assert np.allclose(mol.representation, acm), "Error in atomic coulomb matrix representation" - - # Generate atomic coulomb matrix representation, sorted by distance, with reference implementation - acm = atomic_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size, "distance") - - assert np.allclose(mol.representation, acm), "Error in atomic coulomb matrix representation" - - # Generate atomic coulomb matrix representation, sorted by row-norm, using the Compound class - mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm") - - acm = atomic_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size, sorting = "row-norm") - - assert np.allclose(mol.representation, acm), "Error in atomic coulomb matrix representation" - - # Generate atomic coulomb matrix representation, sorted by distance, using the Compound class - mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance", - central_cutoff = 4.0, central_decay = 0.5, - interaction_cutoff = 5.0, interaction_decay = 1.0) - - acm = atomic_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size, sorting = "distance", - cent_cutoff = 4.0, cent_decay = 0.5, - int_cutoff = 5.0, int_decay = 1.0) - - assert np.allclose(mol.representation, acm), "Error in atomic coulomb matrix representation" - - # Generate atomic coulomb matrix representation, sorted by row-norm, using the Compound class - mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm", - central_cutoff = 4.0, central_decay = 0.5, - interaction_cutoff = 5.0, interaction_decay = 1.0) - - acm = atomic_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size, sorting = "row-norm", - cent_cutoff = 4.0, cent_decay = 0.5, - int_cutoff = 5.0, int_decay = 1.0) - - assert np.allclose(mol.representation, acm), "Error in atomic coulomb matrix representation" - -def atomic_coulomb_matrix(nuclear_charges, coordinates, size, sorting = "distance", - cent_cutoff = 1e6, cent_decay = -1, int_cutoff = 1e6, int_decay = -1): - - if cent_cutoff < 0: - cent_cutoff = 1e6 - - if int_cutoff < 0 or int_cutoff > 2 * cent_cutoff: - int_cutoff = 2 * cent_cutoff - - if cent_decay < 0: - cent_decay = 0 - elif cent_decay > cent_cutoff: - cent_decay = cent_cutoff - - if int_decay < 0: - int_decay = 0 - elif int_decay > int_cutoff: - int_decay = int_cutoff - - natoms = nuclear_charges.size - sorted_cm = np.zeros((natoms, (size * (size + 1)) // 2)) - cm_mat = np.zeros((natoms, size, size)) - - for k in range(natoms): - for i in range(natoms): - for j in range(i, natoms): - if i == j: - dik = np.sqrt(np.sum((coordinates[i] - coordinates[k])**2)) - if dik < cent_cutoff: - cm_mat[k,i,i] = 0.5 * nuclear_charges[i]**2.4 - if dik > cent_cutoff - cent_decay: - cm_mat[k,i,i] *= (0.5 * (1 + np.cos(np.pi * (dik - cent_cutoff + cent_decay) / cent_decay)))**2 - else: - dij = np.sqrt(np.sum((coordinates[i] - coordinates[j])**2)) - if dij < int_cutoff: - dik = np.sqrt(np.sum((coordinates[i] - coordinates[k])**2)) - djk = np.sqrt(np.sum((coordinates[j] - coordinates[k])**2)) - if dik < cent_cutoff and djk < cent_cutoff: - cm_mat[k,i,j] = nuclear_charges[i] * nuclear_charges[j] / dij - - if dij > int_cutoff - int_decay: - cm_mat[k,i,j] *= 0.5 * (1 + np.cos(np.pi * (dij - int_cutoff + int_decay) / int_decay)) - if dik > cent_cutoff - cent_decay: - cm_mat[k,i,j] *= 0.5 * (1 + np.cos(np.pi * (dik - cent_cutoff + cent_decay) / cent_decay)) - if djk > cent_cutoff - cent_decay: - cm_mat[k,i,j] *= 0.5 * (1 + np.cos(np.pi * (djk - cent_cutoff + cent_decay) / cent_decay)) - - cm_mat[k,j,i] = cm_mat[k,i,j] - - if sorting == "row-norm": - sorting = np.zeros((natoms, natoms)) - for k in range(natoms): - norms = np.zeros(natoms) - norms[k] = np.inf - for i in range(natoms): - if i == k: - continue - for j in range(natoms): - norms[i] += cm_mat[k,i,j]**2 - - sorting[k] = np.argsort(norms)[::-1] - - else: # sort by distances - sorting = np.zeros((natoms, natoms)) - for k in range(natoms): - distances = np.sum((coordinates - coordinates[k].T)**2, axis = 1) - sorting[k] = np.argsort(distances) - - - sortargs = np.arange(size) - - for k in range(natoms): - sortargs[:natoms] = sorting[k] - idx = 0 - for i in range(size): - si = sortargs[i] - for j in range(i+1): - sj = sortargs[j] - sorted_cm[k, idx] = cm_mat[k, si, sj] - idx += 1 - - return sorted_cm - -def test_eigenvalue_coulomb_matrix(): - - size = mol.nuclear_charges.size + 1 # +1 to check that dummy atoms are handled correctly - - # Generate coulomb matrix eigenvalue representation using the Compound class - mol.generate_eigenvalue_coulomb_matrix(size = size) - - # Generate coulomb matrix eigenvalue representation using the python interface - ecm = generate_eigenvalue_coulomb_matrix(mol.nuclear_charges, - mol.coordinates, size = size) - - - assert np.allclose(mol.representation, ecm), "Error in coulomb matrix eigenvalue representation" - - # Compare with python implementation - ecm2 = eigenvalue_coulomb_matrix(mol.nuclear_charges, mol.coordinates, size = size) - - assert np.allclose(ecm2, ecm), "Error in coulomb matrix eigenvalue representation" - -def eigenvalue_coulomb_matrix(nuclear_charges, coordinates, size): - coulomb_matrix, cm_feature_vector = unsorted_coulomb_matrix(nuclear_charges, - coordinates, size = size) - eigenvalues = np.linalg.eigh(coulomb_matrix)[0] - return sorted(eigenvalues, reverse = True) - -def test_bob(): - - asize = dict([(key, value) for key,value in mol.natypes.items()]) - - # Generate bag of bonds representation using the Compound class - mol.generate_bob(asize) - - # Generate bag of bonds representation using the python interface - bob = generate_bob(mol.nuclear_charges, - mol.coordinates, mol.atomtypes, asize = asize) - - assert np.allclose(mol.representation, bob), "Error in bag of bonds representation" - - # Compare with python implementation - bob = bob_reference(mol.nuclear_charges, mol.coordinates, mol.atomtypes, size = (mol.natoms), asize = asize) - - assert np.allclose(mol.representation, bob), "Error in bag of bonds representation" - -def bob_reference(nuclear_charges, coordinates, atomtypes, size = 23, asize = {"O":3, "C":7, "N":3, "H":16, "S":1}): - - coulomb_matrix = generate_coulomb_matrix(nuclear_charges, - coordinates, size = size, sorting = "unsorted") - - coulomb_matrix = vector_to_matrix(coulomb_matrix) - - atoms = sorted(asize, key=asize.get) - nmax = [asize[key] for key in atoms] - - descriptor = [] - positions = dict([(element, np.where(atomtypes == element)[0]) for element in atoms]) - for i, (element1, size1) in enumerate(zip(atoms,nmax)): - pos1 = positions[element1] - feature_vector = np.zeros(size1) - feature_vector[:pos1.size] = np.diag(coulomb_matrix)[pos1] - descriptor.append(feature_vector) - for j, (element2, size2) in enumerate(zip(atoms,nmax)): - if i > j: - continue - if i == j: - size = (size1*(size1-1))//2 - feature_vector = np.zeros(size) - sub_matrix = coulomb_matrix[np.ix_(pos1,pos1)] - feature_vector[:(pos1.size*(pos1.size-1))//2] = sub_matrix[np.triu_indices(pos1.size, 1)] - feature_vector[::-1].sort() - descriptor.append(feature_vector) - else: - pos2 = positions[element2] - feature_vector = np.zeros(size1*size2) - feature_vector[:pos1.size*pos2.size] = coulomb_matrix[np.ix_(pos1,pos2)].ravel() - feature_vector[::-1].sort() - descriptor.append(feature_vector) - - return np.concatenate(descriptor) - -def vector_to_matrix(vec): - size = (-1 + int(np.sqrt(1 + 8 * vec.size))) // 2 - mat = np.zeros((size,size)) - - count = 0 - for i in range(size): - for j in range(i+1): - mat[i,j] = vec[count] - mat[j,i] = mat[i,j] - count += 1 - - return mat + asize = defaultdict() + + for mol in mols: + for key, value in mol.natypes.items(): + try: + asize[key] = max(asize[key], value + pad) + except KeyError: + asize[key] = value + pad + return asize + +def test_representations(): + files = ["qm7/0101.xyz", + "qm7/0102.xyz", + "qm7/0103.xyz", + "qm7/0104.xyz", + "qm7/0105.xyz", + "qm7/0106.xyz", + "qm7/0107.xyz", + "qm7/0108.xyz", + "qm7/0109.xyz", + "qm7/0110.xyz"] + + path = test_dir = os.path.dirname(os.path.realpath(__file__)) + + mols = [] + for xyz_file in files: + mol = qml.Compound(xyz=path + "/" + xyz_file) + mols.append(mol) + + size = max(mol.nuclear_charges.size for mol in mols) + 1 + + asize = get_asize(mols,1) + + coulomb_matrix(mols, size, path) + atomic_coulomb_matrix(mols, size, path) + eigenvalue_coulomb_matrix(mols, size, path) + bob(mols, asize, path) + +def coulomb_matrix(mols, size, path): + + # Generate coulomb matrix representation, sorted by row-norm + for i, mol in enumerate(mols): + mol.generate_coulomb_matrix(size = size, sorting = "row-norm") + + X_test = np.asarray([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/coulomb_matrix_representation_row-norm_sorted.txt") + assert np.allclose(X_test, X_ref), "Error in coulomb matrix representation" + + # Generate coulomb matrix representation, unsorted, using the Compound class + for i, mol in enumerate(mols): + mol.generate_coulomb_matrix(size = size, sorting = "unsorted") + + X_test = np.asarray([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/coulomb_matrix_representation_unsorted.txt") + assert np.allclose(X_test, X_ref), "Error in coulomb matrix representation" + +def atomic_coulomb_matrix(mols, size, path): + + # Generate coulomb matrix representation, sorted by distance + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance") + + X_test = np.concatenate([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/atomic_coulomb_matrix_representation_distance_sorted.txt") + assert np.allclose(X_test, X_ref), "Error in atomic coulomb matrix representation" + # Compare to old implementation (before 'indices' keyword) + X_ref = np.loadtxt(path + "/data/atomic_coulomb_matrix_representation_distance_sorted_no_indices.txt") + assert np.allclose(X_test, X_ref), "Error in atomic coulomb matrix representation" + + + # Generate coulomb matrix representation, sorted by row-norm + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm") + + X_test = np.concatenate([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/atomic_coulomb_matrix_representation_row-norm_sorted.txt") + assert np.allclose(X_test, X_ref), "Error in atomic coulomb matrix representation" + + # Generate coulomb matrix representation, sorted by distance, with soft cutoffs + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance", + central_cutoff = 4.0, central_decay = 0.5, + interaction_cutoff = 5.0, interaction_decay = 1.0) + + X_test = np.concatenate([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/atomic_coulomb_matrix_representation_distance_sorted_with_cutoff.txt") + assert np.allclose(X_test, X_ref), "Error in atomic coulomb matrix representation" + + # Generate coulomb matrix representation, sorted by row-norm, with soft cutoffs + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm", + central_cutoff = 4.0, central_decay = 0.5, + interaction_cutoff = 5.0, interaction_decay = 1.0) + + X_test = np.concatenate([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/atomic_coulomb_matrix_representation_row-norm_sorted_with_cutoff.txt") + assert np.allclose(X_test, X_ref), "Error in atomic coulomb matrix representation" + + # Generate only two atoms in the coulomb matrix representation, sorted by distance + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance") + representation_subset = mol.representation[1:3] + mol.generate_atomic_coulomb_matrix(size = size, sorting = "distance", indices = [1,2]) + for i in range(2): + for j in range(153): + diff = representation_subset[i,j] - mol.representation[i,j] + if abs(diff) > 1e-9: + print (i,j,diff, representation_subset[i,j],mol.representation[i,j]) + assert np.allclose(representation_subset, mol.representation), \ + "Error in atomic coulomb matrix representation" + + # Generate only two atoms in the coulomb matrix representation, sorted by row-norm + for i, mol in enumerate(mols): + mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm") + representation_subset = mol.representation[1:3] + mol.generate_atomic_coulomb_matrix(size = size, sorting = "row-norm", indices = [1,2]) + for i in range(2): + for j in range(153): + diff = representation_subset[i,j] - mol.representation[i,j] + if abs(diff) > 1e-9: + print (i,j,diff, representation_subset[i,j],mol.representation[i,j]) + assert np.allclose(representation_subset, mol.representation), \ + "Error in atomic coulomb matrix representation" + +def eigenvalue_coulomb_matrix(mols, size, path): + + # Generate coulomb matrix representation, sorted by row-norm + for i, mol in enumerate(mols): + mol.generate_eigenvalue_coulomb_matrix(size = size) + + X_test = np.asarray([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/eigenvalue_coulomb_matrix_representation.txt") + assert np.allclose(X_test, X_ref), "Error in eigenvalue coulomb matrix representation" + +def bob(mols, asize, path): + + # Generate coulomb matrix representation, sorted by row-norm + for i, mol in enumerate(mols): + mol.generate_bob(asize) + + X_test = np.asarray([mol.representation for mol in mols]) + X_ref = np.loadtxt(path + "/data/bob_representation.txt") + assert np.allclose(X_test, X_ref), "Error in bag of bonds representation" + +def print_mol(mol): + n = len(mol.representation.shape) + if n == 1: + for item in mol.representation: + print("{:.9e}".format(item), end=' ') + print() + elif n == 2: + for atom in mol.representation: + for item in atom: + print("{:.9e}".format(item), end=' ') + print() if __name__ == "__main__": - test_coulomb_matrix() - test_atomic_coulomb_matrix() - test_eigenvalue_coulomb_matrix() - test_bob() + test_representations()