diff --git a/src/test.py b/src/test.py index e70d38d..64e750e 100644 --- a/src/test.py +++ b/src/test.py @@ -1,6 +1,7 @@ from backbone.ramachandran import RamachandranSampler from rotamers.dunbrack import DunbrackRotamerLibrary -from geometry.backbone import GEO, ORI +from geometry.backbone import GEO as BACKBONE_GEO, ORI +from geometry.sidechain import GEO as SIDECHAIN_GEO from geometry.nerf import nerf from protein.residue import ResidueName, Residue @@ -25,8 +26,8 @@ for residue_index, residue_name in enumerate(primary_sequence[:2]): residues[residue_index].backbone["atoms"]["N"], residues[residue_index].backbone["atoms"]["CA"], residues[residue_index].backbone["atoms"]["C"], - GEO["C_N_length"], - GEO["CA_C_N_angle"], + BACKBONE_GEO["C_N_length"], + BACKBONE_GEO["CA_C_N_angle"], residues[residue_index].backbone["psi"], ) @@ -34,8 +35,8 @@ for residue_index, residue_name in enumerate(primary_sequence[:2]): residues[residue_index].backbone["atoms"]["CA"], residues[residue_index].backbone["atoms"]["C"], residue.backbone["atoms"]["N"], - GEO["N_CA_length"], - GEO["C_N_CA_angle"], + BACKBONE_GEO["N_CA_length"], + BACKBONE_GEO["C_N_CA_angle"], 180, ) @@ -43,8 +44,8 @@ for residue_index, residue_name in enumerate(primary_sequence[:2]): residues[residue_index].backbone["atoms"]["C"], residue.backbone["atoms"]["N"], residue.backbone["atoms"]["CA"], - GEO["CA_C_length"], - GEO["N_CA_C_angle"], + BACKBONE_GEO["CA_C_length"], + BACKBONE_GEO["N_CA_C_angle"], residue.backbone["phi"], ) @@ -52,11 +53,12 @@ for residue_index, residue_name in enumerate(primary_sequence[:2]): residue.backbone["atoms"]["N"], residue.backbone["atoms"]["CA"], residue.backbone["atoms"]["C"], - GEO["C_O_length"], - GEO["CA_C_O_angle"], + BACKBONE_GEO["C_O_length"], + BACKBONE_GEO["CA_C_O_angle"], residue.backbone["psi"] + 180, ) + residue.sidechain residues.append(residue) residue.sidechain["chis"] = rl.rotamer_params(residue.name.value, residue.backbone["phi"], residue.backbone["psi"])