Gromacs
2022.2
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Directories | |
directory | tests |
Files | |
file | 3dtransforms.cpp |
file | 3dtransforms.h |
file | arrayrefwithpadding.h |
Declares gmx::ArrayRefWithPadding that refers to memory whose size includes padding for SIMD operations. | |
file | coordinatetransformation.cpp |
Implements coordinate transformation routines. | |
file | coordinatetransformation.h |
Declares coordinate transformation routines. | |
file | densityfit.cpp |
Implements density similarity measures and their derivatives. | |
file | densityfit.h |
Declares density similarity measures and their derivatives. | |
file | densityfittingforce.cpp |
Implements density fitting forces. | |
file | densityfittingforce.h |
Declares classes to calculate density fitting forces. | |
file | do_fit.cpp |
file | exponentialmovingaverage.cpp |
Implements routines to calculate an exponential moving average. | |
file | exponentialmovingaverage.h |
Declares an exponential moving average class. | |
file | functions.cpp |
Implements simple math functions. | |
file | gausstransform.cpp |
Implements Gaussian function evaluations on lattices and related functionality. | |
file | gausstransform.h |
Declares Gaussian function evaluations on lattices and related functionality. | |
file | gmxcomplex.h |
file | invertmatrix.cpp |
Routines to invert 3x3 matrices. | |
file | invertmatrix.h |
Declares routines to invert 3x3 matrices. | |
file | matrix.cpp |
Implements routines in matrix.h . | |
file | matrix.h |
Declares special case of 3x3 matrix frequently used, and associated functions. | |
file | multidimarray.h |
Declares MultiDimArray. | |
file | neldermead.cpp |
Implements routines in neldermead.h . | |
file | neldermead.h |
Declare classes to aid Nelder-Mead downhill simplex optimisation. | |
file | optimization.cpp |
Implements routines in optimization.h . | |
file | optimization.h |
Declare function optimization routines. | |
file | paddedvector.h |
Declares gmx::PaddedRVecVector. | |
file | utilities.cpp |
file | veccompare.cpp |
file | veccompare.h |
file | vecdump.cpp |
file | vecdump.h |