From 13ca15a68596a19fd8323975da008c5a4ab8e7d9 Mon Sep 17 00:00:00 2001 From: ysy Date: Mon, 26 Feb 2024 21:13:11 +0800 Subject: [PATCH] Update MAX_NUM_OF_LIG_TORSION and MAX_NUM_OF_ATOMS constants --- unidock/src/cuda/kernel.h | 14 +++++++------- 1 file changed, 7 insertions(+), 7 deletions(-) diff --git a/unidock/src/cuda/kernel.h b/unidock/src/cuda/kernel.h index 34bd7e5..ad79a59 100644 --- a/unidock/src/cuda/kernel.h +++ b/unidock/src/cuda/kernel.h @@ -22,10 +22,10 @@ void check(T result, char const *const func, const char *const file, int const l MAX_M_DATA_MI *MAX_M_DATA_MJ *MAX_M_DATA_MK *MAX_NUM_OF_EVERY_M_DATA_ELEMENT // kernel2 macros -#define MAX_NUM_OF_LIG_TORSION 16 +#define MAX_NUM_OF_LIG_TORSION 36 #define MAX_NUM_OF_FLEX_TORSION 1 #define MAX_NUM_OF_RIGID 24 -#define MAX_NUM_OF_ATOMS 80 +#define MAX_NUM_OF_ATOMS 120 #define SIZE_OF_MOLEC_STRUC \ ((3 + 4 + MAX_NUM_OF_LIG_TORSION + MAX_NUM_OF_FLEX_TORSION + 1) * sizeof(float)) #define SIZE_OF_CHANGE_STRUC \ @@ -96,7 +96,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct SmallConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 10; +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_ATOMS_ = 80; @@ -132,7 +132,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct MediumConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 12; +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_ATOMS_ = 80; @@ -168,7 +168,7 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct LargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 14; +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_ATOMS_ = 80; @@ -204,10 +204,10 @@ static constexpr size_t MAX_THREAD_ = 41700000 ; // modified for vina1.2, to cal static constexpr size_t MAX_LIGAND_NUM_ = 10250; }; struct ExtraLargeConfig { -static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 16; +static constexpr size_t MAX_NUM_OF_LIG_TORSION_ = 36; 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_ = 100; +static constexpr size_t MAX_NUM_OF_ATOMS_ = 120; 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_ =