Split QP step into two in sample sidechain

src/qfit/qfit.py

@@ -1027,13 +1027,9 @@ def _sample_sidechain(self):
 
             if len(self._coor_set) > 15000:
                 logger.warning(
-                    f"[{self.identifier}] Too many conformers generated ({len(self._coor_set)}). "
-                    f"Reverting to a previous iteration of degrees of freedom: item 0. "
-                    f"n_coords: {[len(cs) for (cs) in iter_coor_set]}"
+                    f"[{self.identifier}] Too many conformers generated ({len(self._coor_set)}). Splitting QP scoring."
                 )
-                self._coor_set = iter_coor_set[0]
-                self._bs = iter_b_set[0]
-
+
             if not self._coor_set:
                 msg = (
                     "No conformers could be generated. Check for initial "
@@ -1048,15 +1044,65 @@ def _sample_sidechain(self):
                 self._write_intermediate_conformers(
                     prefix=f"sample_sidechain_iter{iteration}"
                 )
+
+            if len(self._coor_set) <= 15000:
+                # If <15000 conformers are generated, QP score conformer occupancy normally 
+                self._convert()
+                self._solve_qp()
+                self._update_conformers()
+                if self.options.write_intermediate_conformers:
+                    self._write_intermediate_conformers(
+                        prefix=f"sample_sidechain_iter{iteration}_qp"
+                    )
+            if len(self._coor_set) > 15000:
+                # If >15000 conformers are generated, split the QP conformer scoring into two
+                temp_coor_set = self._coor_set
+                temp_bs = self._bs
+
+                # Splitting the arrays into two sections
+                half_index = len(temp_coor_set) // 2  # Integer division for splitting
+                section_1_coor = temp_coor_set[:half_index]
+                section_1_bs = temp_bs[:half_index]
+                section_2_coor = temp_coor_set[half_index:]
+                section_2_bs = temp_bs[half_index:]
+
+                # Process the first section
+                self._coor_set = section_1_coor
+                self._bs = section_1_bs
+
+                # QP score the first section
+                self._convert()
+                self._solve_qp()
+                self._update_conformers()
+                if self.options.write_intermediate_conformers:
+                    self._write_intermediate_conformers(
+                        prefix=f"sample_sidechain_iter{iteration}_qp"
+                    )
 
-            # QP score conformer occupancy
-            self._convert()
-            self._solve_qp()
-            self._update_conformers()
-            if self.options.write_intermediate_conformers:
-                self._write_intermediate_conformers(
-                    prefix=f"sample_sidechain_iter{iteration}_qp"
-                )
+                # Save results from the first section
+                qp_temp_coor = self._coor_set
+                qp_temp_bs = self._bs
+
+                # Process the second section
+                self._coor_set = section_2_coor
+                self._bs = section_2_bs
+
+                # QP score the second section 
+                self._convert()
+                self._solve_qp()
+                self._update_conformers()
+                if self.options.write_intermediate_conformers:
+                    self._write_intermediate_conformers(
+                        prefix=f"sample_sidechain_iter{iteration}_qp"
+                    )
+
+                # Save results from the second section
+                qp_2_temp_coor = self._coor_set
+                qp_2_temp_bs = self._bs
+
+                # Concatenate the results from both sections
+                self._coor_set = np.concatenate((qp_temp_coor, qp_2_temp_coor), axis=0)
+                self._bs = np.concatenate((qp_temp_bs, qp_2_temp_bs), axis=0)
 
             # MIQP score conformer occupancy
             self.sample_b()