From dc8176074206d8a27add5f04bc7287de63623efc Mon Sep 17 00:00:00 2001 From: ShaoyiYang Date: Mon, 26 Feb 2024 17:17:23 +0800 Subject: [PATCH] Update MAX_NUM_OF_ATOMS_ constant values --- unidock/src/cuda/kernel.h | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 6d90485..34bd7e5 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -99,7 +99,7 @@ struct SmallConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 10; 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_ATOMS_ = 50; +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)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -135,7 +135,7 @@ struct MediumConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; 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_ATOMS_ = 50; +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)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -171,7 +171,7 @@ struct LargeConfig { 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_ = 14; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 50; +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)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ = @@ -207,7 +207,7 @@ struct ExtraLargeConfig { static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; static constexpr size_t MAX_NUM_OF_FLEX_TORSION_ = 1; static constexpr size_t MAX_NUM_OF_RIGID_ = 24; -static constexpr size_t MAX_NUM_OF_ATOMS_ = 80; +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)); static constexpr size_t SIZE_OF_CHANGE_STRUC_ =