[BUG] IndexError: list index out of range

[chAwater]

Hi, I encountered an error when running the code.

python /THE_PATH/IPSAE/ipsae.py MODEL_confidences.json MODEL_model.cif 10 10

Traceback (most recent call last):
  File "/THE_PATH/IPSAE/ipsae.py", line 527, in <module>
    iptm_af3[chain1][chain2]=af3_chain_pair_iptm_data[nchain1][nchain2]
IndexError: list index out of range

The issue is caused by the way nchain is calculated, it assumes the chain IDs start from A and are continuous, which I think is not necessary.

IPSAE/ipsae.py

Lines 521 to 527 in b0a5493

	af3_chain_pair_iptm_data=data_summary['chain_pair_iptm']
	for chain1 in unique_chains:
	nchain1= ord(chain1) - ord('A') # map A,B,C... to 0,1,2...
	for chain2 in unique_chains:
	if chain1 == chain2: continue
	nchain2=ord(chain2) - ord('A')
	iptm_af3[chain1][chain2]=af3_chain_pair_iptm_data[nchain1][nchain2]

In my input, the chain IDs are not continuous. For example, I have chain A and chain E, which causes nchain to be out of range.

---

Similar bug for Boltz1 - KeyError

IPSAE/ipsae.py

Lines 467 to 473 in b0a5493

	boltz1_chain_pair_iptm_data=data_summary['pair_chains_iptm']
	for chain1 in unique_chains:
	nchain1= ord(chain1) - ord('A') # map A,B,C... to 0,1,2...
	for chain2 in unique_chains:
	if chain1 == chain2: continue
	nchain2=ord(chain2) - ord('A')
	iptm_boltz1[chain1][chain2]=boltz1_chain_pair_iptm_data[str(nchain1)][str(nchain2)]