Update MAX_NUM_OF_RIGID_ values in SmallConfig, MediumConfig, and Lar…

…geConfig
dptech-corp · Feb 29, 2024 · a7eba6a · a7eba6a
1 parent 5895952
commit a7eba6a
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h
@@ -98,7 +98,7 @@ static constexpr size_t MAX_LIGAND_NUM_  = 10250;
 struct SmallConfig {
 static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14;
 static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1;
-static constexpr size_t MAX_NUM_OF_RIGID_ = 8;
+static constexpr size_t MAX_NUM_OF_RIGID_ = 14;
 static constexpr size_t MAX_NUM_OF_ATOMS_ = 80;
 static constexpr size_t SIZE_OF_MOLEC_STRUC_ =
 ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float));
@@ -134,7 +134,7 @@ static constexpr size_t MAX_LIGAND_NUM_  = 10250;
 struct MediumConfig {
 static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 18;
 static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1;
-static constexpr size_t MAX_NUM_OF_RIGID_ = 12;
+static constexpr size_t MAX_NUM_OF_RIGID_ = 18;
 static constexpr size_t MAX_NUM_OF_ATOMS_ = 100;
 static constexpr size_t SIZE_OF_MOLEC_STRUC_ =
 ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float));
@@ -170,7 +170,7 @@ static constexpr size_t MAX_LIGAND_NUM_  = 10250;
 struct LargeConfig {
 static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 24;
 static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1;
-static constexpr size_t MAX_NUM_OF_RIGID_ = 14;
+static constexpr size_t MAX_NUM_OF_RIGID_ = 24;
 static constexpr size_t MAX_NUM_OF_ATOMS_ = 100;
 static constexpr size_t SIZE_OF_MOLEC_STRUC_ =
 ((3 + 4 + MAX_NUM_OF_LIG_TORSION_ + MAX_NUM_OF_FLEX_TORSION_ + 1) * sizeof(float));