Merge pull request #59 from qurat-ul-ain95/fix/sample_ranking_formula

Fix sample ranking formula

Author: jnwei

openfold3/core/metrics/sample_ranking.py

@@ -28,7 +28,7 @@ def full_complex_sample_ranking_metric(
     ptm_weight: float = 0.2,
     iptm_weight: float = 0.8,
     disorder_weight: float = 0.5,
-    has_clash_weight: float = -100.0,
+    has_clash_weight: float = 100.0,
     disorder_threshold: float = 0.581,
     **ptm_bin_kwargs,
 ) -> torch.Tensor:

openfold3/projects/of3_all_atom/config/model_config.py

@@ -524,7 +524,7 @@
                     "ptm_weight": 0.2,
                     "iptm_weight": 0.8,
                     "disorder_weight": 0.5,
-                    "has_clash_weight": -100.0,
+                    "has_clash_weight": 100.0,
                     "disorder_threshold": 0.581,
                 },
                 "chain_pair_iptm": {"enabled": True},