diff --git a/evcouplings/compare/pdb.py b/evcouplings/compare/pdb.py index c76ba25..53f6181 100644 --- a/evcouplings/compare/pdb.py +++ b/evcouplings/compare/pdb.py @@ -422,9 +422,9 @@ def _get_range(object_counts): """ Extract index ranges for chains, residues and atoms """ - last_element = np.cumsum(object_counts, dtype=int) + last_element = np.cumsum(object_counts, dtype=np.int64) first_element = np.concatenate( - (np.zeros(1, dtype=int), last_element[:-1]) + (np.zeros(1, dtype=np.int64), last_element[:-1]) ) return first_element, last_element @@ -576,7 +576,7 @@ def get_chain(self, chain, model=0): ) # indices of chains that match chain name, in current model - indices = np.arange(first_chain_index, last_chain_index, dtype=int) + indices = np.arange(first_chain_index, last_chain_index, dtype=np.int64) target_chain_indeces = indices[chain_names == chain] if len(target_chain_indeces) == 0: @@ -598,7 +598,7 @@ def get_chain(self, chain, model=0): chain_indeces = np.concatenate([ np.full( self.last_residue_index[i] - self.first_residue_index[i], - i, dtype=int + i, dtype=np.int64 ) for i in target_chain_indeces ]) diff --git a/evcouplings/couplings/model.py b/evcouplings/couplings/model.py index e897710..fed15ff 100755 --- a/evcouplings/couplings/model.py +++ b/evcouplings/couplings/model.py @@ -609,7 +609,7 @@ def convert_sequences(self, sequences): ) ) - S = np.empty((len(sequences), L_seq), dtype=int) + S = np.empty((len(sequences), L_seq), dtype=np.int64) try: for i, s in enumerate(sequences): @@ -689,8 +689,8 @@ def delta_hamiltonian(self, substitutions, verify_mutants=True): 2) delta J_ij, 3) delta h_i """ - pos = np.empty(len(substitutions), dtype=int) - subs = np.empty(len(substitutions), dtype=int) + pos = np.empty(len(substitutions), dtype=np.int64) + subs = np.empty(len(substitutions), dtype=np.int64) try: for i, (subs_pos, subs_from, subs_to) in enumerate(substitutions):