From a7eba6a79397c6097e738e135af7c02b774d0503 Mon Sep 17 00:00:00 2001 From: ysy Date: Thu, 29 Feb 2024 22:48:19 +0800 Subject: [PATCH] Update MAX_NUM_OF_RIGID_ values in SmallConfig, MediumConfig, and LargeConfig --- unidock/src/cuda/kernel.h | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index ddd27df2..2e159183 100644 --- 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));