|
Gromacs
2026.0-dev-20251109-f20ba35
|
All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
|
Gromacs
2026.0-dev-20251109-f20ba35
|
#include <cmath>#include "gromacs/math/functions.h"#include "gromacs/math/utilities.h"#include "gromacs/simd/scalar/scalar.h"
Include dependency graph for scalar_math.h: This graph shows which files directly or indirectly include this file:Scalar math functions mimicking GROMACS SIMD math functions.
These versions make it possible to write functions that are templated with either a SIMD or scalar type. While some of these functions might not appear SIMD-specific, we have placed them here because the only reason to use these instead of generic function is in templated combined SIMD/non-SIMD code. It is important that these functions match the SIMD versions exactly in their arguments and template arguments so that overload resolution works correctly.
Functions | |
| static float | gmx::copysign (float x, float y) |
| Composes single value with the magnitude of x and the sign of y. More... | |
| static void | gmx::invsqrtPair (float x0, float x1, float *out0, float *out1) |
| Calculate 1/sqrt(x) for two floats. More... | |
| static float | gmx::inv (float x) |
| Calculate 1/x for float. More... | |
| static float | gmx::maskzInvsqrt (float x, bool m) |
| Calculate 1/sqrt(x) for masked entry of float. More... | |
| static float | gmx::maskzInv (float x, bool m) |
| Calculate 1/x for masked entry of float. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static float | gmx::sqrt (float x) |
| Float sqrt(x). This is the square root. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static float | gmx::cbrt (float x) |
| Float cbrt(x). This is the cubic root. More... | |
| static float | gmx::log (float x) |
| Float log(x). This is the natural logarithm. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static float | gmx::exp2 (float x) |
| Float 2^x. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static float | gmx::exp (float x) |
| Float exp(x). More... | |
| static float | gmx::erf (float x) |
| Float erf(x). More... | |
| static float | gmx::erfc (float x) |
| Float erfc(x). More... | |
| static void | gmx::sincos (float x, float *sinval, float *cosval) |
| Float sin & cos. More... | |
| static float | gmx::sin (float x) |
| Float sin. More... | |
| static float | gmx::cos (float x) |
| Float cos. More... | |
| static float | gmx::tan (float x) |
| Float tan. More... | |
| static float | gmx::asin (float x) |
| float asin. More... | |
| static float | gmx::acos (float x) |
| Float acos. More... | |
| static float | gmx::atan (float x) |
| Float atan. More... | |
| static float | gmx::atan2 (float y, float x) |
| Float atan2(y,x). More... | |
| static float | gmx::pmeForceCorrection (float z2) |
| Calculate the force correction due to PME analytically in float. More... | |
| static float | gmx::pmePotentialCorrection (float z2) |
| Calculate the potential correction due to PME analytically in float. More... | |
| static double | gmx::copysign (double x, double y) |
| Composes double value with the magnitude of x and the sign of y. More... | |
| static void | gmx::invsqrtPair (double x0, double x1, double *out0, double *out1) |
| Calculate 1/sqrt(x) for two doubles. More... | |
| static double | gmx::inv (double x) |
| Calculate 1/x for double. More... | |
| static double | gmx::maskzInvsqrt (double x, bool m) |
| Calculate 1/sqrt(x) for masked entry of double. More... | |
| static double | gmx::maskzInv (double x, bool m) |
| Calculate 1/x for masked entry of double. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static double | gmx::sqrt (double x) |
| Double sqrt(x). This is the square root. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static double | gmx::cbrt (double x) |
| Double cbrt(x). This is the cubic root. More... | |
| static double | gmx::log (double x) |
| Double log(x). This is the natural logarithm. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static double | gmx::exp2 (double x) |
| Double 2^x. More... | |
| template<MathOptimization opt = MathOptimization::Safe> | |
| static double | gmx::exp (double x) |
| Double exp(x). More... | |
| static double | gmx::erf (double x) |
| Double erf(x). More... | |
| static double | gmx::erfc (double x) |
| Double erfc(x). More... | |
| static void | gmx::sincos (double x, double *sinval, double *cosval) |
| Double sin & cos. More... | |
| static double | gmx::sin (double x) |
| Double sin. More... | |
| static double | gmx::cos (double x) |
| Double cos. More... | |
| static double | gmx::tan (double x) |
| Double tan. More... | |
| static double | gmx::asin (double x) |
| Double asin. More... | |
| static double | gmx::acos (double x) |
| Double acos. More... | |
| static double | gmx::atan (double x) |
| Double atan. More... | |
| static double | gmx::atan2 (double y, double x) |
| Double atan2(y,x). More... | |
| static double | gmx::pmeForceCorrection (double z2) |
| Calculate the force correction due to PME analytically in double. More... | |
| static double | gmx::pmePotentialCorrection (double z2) |
| Calculate the potential correction due to PME analytically in double. More... | |
| static double | gmx::invsqrtSingleAccuracy (double x) |
| Calculate 1/sqrt(x) for double, but with single accuracy. More... | |
| static void | gmx::invsqrtPairSingleAccuracy (double x0, double x1, double *out0, double *out1) |
| Calculate 1/sqrt(x) for two doubles, but with single accuracy. More... | |
| static double | gmx::invSingleAccuracy (double x) |
| Calculate 1/x for double, but with single accuracy. More... | |
| static double | gmx::maskzInvsqrtSingleAccuracy (double x, bool m) |
| Calculate 1/sqrt(x) for masked entry of double, but with single accuracy. More... | |
| static double | gmx::maskzInvSingleAccuracy (double x, bool m) |
| Calculate 1/x for masked entry of double, but with single accuracy. More... | |
| static double | gmx::sqrtSingleAccuracy (double x) |
| Calculate sqrt(x) for double, but with single accuracy. More... | |
| static double | gmx::logSingleAccuracy (double x) |
| Double log(x), but with single accuracy. This is the natural logarithm. More... | |
| static double | gmx::exp2SingleAccuracy (double x) |
| Double 2^x, but with single accuracy. More... | |
| static double | gmx::expSingleAccuracy (double x) |
| Double exp(x), but with single accuracy. More... | |
| static double | gmx::erfSingleAccuracy (double x) |
| Double erf(x), but with single accuracy. More... | |
| static double | gmx::erfcSingleAccuracy (double x) |
| Double erfc(x), but with single accuracy. More... | |
| static void | gmx::sincosSingleAccuracy (double x, double *sinval, double *cosval) |
| Double sin & cos, but with single accuracy. More... | |
| static double | gmx::sinSingleAccuracy (double x) |
| Double sin, but with single accuracy. More... | |
| static double | gmx::cosSingleAccuracy (double x) |
| Double cos, but with single accuracy. More... | |
| static double | gmx::tanSingleAccuracy (double x) |
| Double tan, but with single accuracy. More... | |
| static double | gmx::asinSingleAccuracy (double x) |
| Double asin, but with single accuracy. More... | |
| static double | gmx::acosSingleAccuracy (double x) |
| Double acos, but with single accuracy. More... | |
| static double | gmx::atanSingleAccuracy (double x) |
| Double atan, but with single accuracy. More... | |
| static double | gmx::atan2SingleAccuracy (double y, double x) |
| Double atan2(y,x), but with single accuracy. More... | |
| static double | gmx::pmeForceCorrectionSingleAccuracy (double z2) |
| Force correction due to PME in double, but with single accuracy. More... | |
| static double | gmx::pmePotentialCorrectionSingleAccuracy (double z2) |
| Potential correction due to PME in double, but with single accuracy. More... | |
1.8.5