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Update MAX_NUM_OF_ATOMS_ constant values
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@ysyecust
ysyecust committed Feb 26, 2024
1 parent a5c4662 commit dc81760
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions unidock/src/cuda/kernel.h
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Original file line number Diff line number Diff line change
Expand Up @@ -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_ =
Expand Down Expand Up @@ -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_ =
Expand Down Expand Up @@ -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_ =
Expand Down Expand Up @@ -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_ =
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