Gromacs
2026.0-dev-20241121-c76fa1e
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Directories | |
directory | include |
directory | tests |
Files | |
file | 3dtransforms.cpp |
file | coordinatetransformation.cpp |
Implements coordinate transformation routines. | |
file | densityfit.cpp |
Implements density similarity measures and their derivatives. | |
file | densityfittingforce.cpp |
Implements density fitting forces. | |
file | do_fit.cpp |
file | exponentialmovingaverage.cpp |
Implements routines to calculate an exponential moving average. | |
file | functions.cpp |
Implements simple math functions. | |
file | gausstransform.cpp |
Implements Gaussian function evaluations on lattices and related functionality. | |
file | invertmatrix.cpp |
Routines to invert 3x3 matrices. | |
file | matrix.cpp |
Implements routines in matrix.h . | |
file | neldermead.cpp |
Implements routines in neldermead.h . | |
file | nrjac.cpp |
Defines wrapper functions for higher-level matrix functions. | |
file | optimization.cpp |
Implements routines in optimization.h . | |
file | utilities.cpp |
file | veccompare.cpp |
file | vecdump.cpp |