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CUDAMDFF.h File Reference

CUDA kernels for computing simulated cryo-EM density maps, cross correlations, and other MDFF-related calculations. More...

Go to the source code of this file.

Functions

int vmd_cuda_calc_density (const AtomSel *sel, MoleculeList *mlist, int quality, float radscale, float gridspacing, VolumetricData **synthvol, const VolumetricData *refmap, VolumetricData **diffvol, int verbose)

int vmd_cuda_compare_sel_refmap (const AtomSel *sel, MoleculeList *mlist, int quality, float radscale, float gridspacing, const VolumetricData *refmap, VolumetricData **synthvol, VolumetricData **diffvol, VolumetricData **spatialccvol, float *CC, float ccthreshdensity, int verbose)

Detailed Description

CUDA kernels for computing simulated cryo-EM density maps, cross correlations, and other MDFF-related calculations.

"GPU-Accelerated Analysis and Visualization of Large Structures Solved by Molecular Dynamics Flexible Fitting" John E. Stone, Ryan McGreevy, Barry Isralewitz, and Klaus Schulten. Faraday Discussions, 169:265-283, 2014. http://dx.doi.org/10.1039/C4FD00005F

Definition in file CUDAMDFF.h.

Function Documentation

int vmd_cuda_calc_density ( const AtomSel * sel,

MoleculeList * mlist,

int quality,

float radscale,

float gridspacing,

VolumetricData ** synthvol,

const VolumetricData * refmap,

VolumetricData ** diffvol,

int verbose

)

Definition at line 2118 of file CUDAMDFF.cu.

Referenced by mdff_sim, and vmd_measure_volinterior.

int vmd_cuda_compare_sel_refmap ( const AtomSel * sel,

MoleculeList * mlist,

int quality,

float radscale,

float gridspacing,

const VolumetricData * refmap,

VolumetricData ** synthvol,

VolumetricData ** diffvol,

VolumetricData ** spatialccvol,

float * CC,

float ccthreshdensity,

int verbose

)

Definition at line 2324 of file CUDAMDFF.cu.

Referenced by calc_cc, and mdff_cc.