From e25509ff966879216d5415ef6365f4709b8f8c95 Mon Sep 17 00:00:00 2001 From: ftclark3 <60708336+ftclark3@users.noreply.github.com> Date: Fri, 10 Oct 2025 23:19:06 -0500 Subject: [PATCH] configurational frustration pair energy matrix initialize values to np.nan instead of 0. For unmasked pairs, values are filled in, while, for masked pairs (inappropriate sequence separation, distance, etc.), values remain nan --- frustratometer/classes/AWSEM.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/frustratometer/classes/AWSEM.py b/frustratometer/classes/AWSEM.py index 770f4ad..a25290c 100644 --- a/frustratometer/classes/AWSEM.py +++ b/frustratometer/classes/AWSEM.py @@ -341,7 +341,7 @@ def compute_configurational_energies(self): # decoy_data_columns=['decoy_i','i_resno','j_resno','ires_type','jres_type','aa1','aa2','rij','rho_i','rho_j','water_energy','burial_energy_i','burial_energy_j','electrostatic_energy','total_energies'] # decoy_data=[] - configurational_energies=np.zeros((n,n)) + configurational_energies=np.full((n,n), np.nan) # masked pairs will be left as nan for c in range(n_contacts): n1=indices1[c] n2=indices2[c] @@ -366,4 +366,4 @@ def compute_configurational_energies(self): def configurational_frustration(self,aa_freq=None, correction=0, n_decoys=4000): mean_decoy_energy, std_decoy_energy = self.compute_configurational_decoy_statistics(n_decoys=n_decoys,aa_freq=aa_freq) - return -(self.compute_configurational_energies()-mean_decoy_energy)/(std_decoy_energy+correction) \ No newline at end of file + return -(self.compute_configurational_energies()-mean_decoy_energy)/(std_decoy_energy+correction)