def buildList(self, coords):
# neib_list = np.reshape(self.neib_list, -1)
self.buildcount += 1
if self.onelist:
# nlist = _fortran_utils.build_neighbor_list1(
# coords, self.Alist, neib_list, self.rlist2)
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list1_periodic(
coords, self.Alist, self.nlistmax * 2, self.rlist2, self.boxl
)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list1(
coords, self.Alist, self.nlistmax * 2, self.rlist2
)
else:
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list2_periodic(
coords, self.Alist, self.Blist, self.nlistmax * 2, self.rlist2, self.boxl
)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list2(
coords, self.Alist, self.Blist, self.nlistmax * 2, self.rlist2
)
neib_list = np.reshape(neib_list, [-1, 2])
return neib_list[:nlist, :]
def buildList(self, coords):
# neib_list = np.reshape(self.neib_list, -1)
self.buildcount += 1
self.oldcoords = np.copy(np.reshape(coords, [-1, 3]))
# raw_input("press enter to continue: onelist %d, len(alist)=%d, len(coords)=%d" % (self.onelist, len(self.Alist), len(coords)))
if self.onelist:
# nlist = _fortran_utils.build_neighbor_list1(
# coords, self.Alist, neib_list, self.rlist2)
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list1_periodic(
coords, self.Alist, self.nlistmax * 2, self.rlist2, self.boxl
)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list1(
coords, self.Alist, self.nlistmax * 2, self.rlist2
)
else:
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list2_periodic(
coords, self.Alist, self.Blist, self.nlistmax * 2, self.rlist2, self.boxl
)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list2(
coords, self.Alist, self.Blist, self.nlistmax * 2, self.rlist2
)
self.neib_list = np.reshape(neib_list, [-1, 2])
self.nlist = nlist
def buildList(self, coords):
#neib_list = np.reshape(self.neib_list, -1)
self.buildcount += 1
self.oldcoords = np.copy(np.reshape(coords, [-1, 3]))
# raw_input("press enter to continue: onelist %d, len(alist)=%d, len(coords)=%d" % (self.onelist, len(self.Alist), len(coords)))
if self.onelist:
#nlist = _fortran_utils.build_neighbor_list1(
# coords, self.Alist, neib_list, self.rlist2)
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list1_periodic(
coords, self.Alist, self.nlistmax * 2, self.rlist2,
self.boxl)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list1(
coords, self.Alist, self.nlistmax * 2, self.rlist2)
else:
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list2_periodic(
coords, self.Alist, self.Blist, self.nlistmax * 2,
self.rlist2, self.boxl)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list2(
coords, self.Alist, self.Blist, self.nlistmax * 2,
self.rlist2)
self.neib_list = np.reshape(neib_list, [-1, 2])
self.nlist = nlist
def buildList(self, coords):
#neib_list = np.reshape(self.neib_list, -1)
self.buildcount += 1
if self.onelist:
#nlist = _fortran_utils.build_neighbor_list1(
# coords, self.Alist, neib_list, self.rlist2)
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list1_periodic(
coords, self.Alist, self.nlistmax * 2, self.rlist2,
self.boxl)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list1(
coords, self.Alist, self.nlistmax * 2, self.rlist2)
else:
if self.periodic:
neib_list, nlist = _fortran_utils.build_neighbor_list2_periodic(
coords, self.Alist, self.Blist, self.nlistmax * 2,
self.rlist2, self.boxl)
else:
neib_list, nlist = _fortran_utils.build_neighbor_list2(
coords, self.Alist, self.Blist, self.nlistmax * 2,
self.rlist2)
neib_list = np.reshape(neib_list, [-1, 2])
return neib_list[:nlist, :]
