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MDFF.C File Reference

#include "AtomSel.h"
#include "VMDApp.h"
#include "MoleculeList.h"
#include "Molecule.h"
#include "VolumetricData.h"
#include "VolMapCreate.h"
#include "QuickSurf.h"
#include <math.h>
#include "MDFF.h"
#include "Voltool.h"
#include <stdio.h>

Go to the source code of this file.

Typedefs
typedef double	mapA_sum
Functions
void *	correlationthread (void *voidparms)
int	cc_threaded (VolumetricData *qsVol, const VolumetricData *targetVol, double *cc, double threshold)
Variables
double	mapB_sum
double	mapA_ss
double	mapB_ss
double	cc
int	size
const VolumetricData *	targetVol
float *	volmap
const int *	numvoxels
VolumetricData *	qsVol
VolumetricData *	newvol
double	threshold
wkf_mutex_t	mtx
	ccparms

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Typedef Documentation

typedef struct double mapA_sum

Definition at line 39 of file MDFF.C.

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Function Documentation

int cc_threaded (  VolumetricData *    qsVol, const VolumetricData *    targetVol, double *    cc, double    threshold )

Definition at line 102 of file MDFF.C. References cc, ccparms, correlationthread, data, VolumetricData::data, wkf_tasktile_struct::end, init_from_intersection, newvol, NULL, numvoxels, qsVol, size, wkf_tasktile_struct::start, targetVol, threshold, volsz, wkf_mutex_destroy, wkf_mutex_init, wkf_thread_numprocessors, wkf_threadlaunch, VolumetricData::xsize, VolumetricData::ysize, and VolumetricData::zsize.

void* correlationthread (  void *    voidparms )  [static]

Definition at line 55 of file MDFF.C. References ccparms, wkf_tasktile_struct::end, myisnan, NULL, wkf_tasktile_struct::start, voxel_coord, wkf_mutex_lock, wkf_mutex_unlock, WKF_SCHED_DONE, wkf_threadlaunch_getdata, and wkf_threadlaunch_next_tile. Referenced by cc_threaded.

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Variable Documentation

double cc

Definition at line 44 of file MDFF.C. Referenced by calc_cc, cc_threaded, convert_normal, density_calc_cc, density_rotate, find_fixedlength, fit, gaussdensity_cc, MatrixFitRMS, mdff_cc, mm_mul, MyMatrixFitRMS, rotate, vmd_cuda_cc_calc, and vmd_cuda_gaussdensity_calc.

ccparms

Definition at line 53 of file MDFF.C. Referenced by cc_threaded, and correlationthread.

double mapA_ss

Definition at line 42 of file MDFF.C.

double mapB_ss

Definition at line 43 of file MDFF.C.

double mapB_sum

Definition at line 41 of file MDFF.C.

wkf_mutex_t mtx

Definition at line 52 of file MDFF.C.

VolumetricData* newvol

Definition at line 50 of file MDFF.C. Referenced by add, average, cc_threaded, density_add, density_average, density_multiply, density_subtract, init_from_identity, init_from_intersection, init_from_union, init_new_volume, init_new_volume_molecule, mask, multiply, and subtract.

const int* numvoxels

Definition at line 48 of file MDFF.C. Referenced by cc_threaded.

VolumetricData* qsVol

Definition at line 49 of file MDFF.C. Referenced by cc_threaded.

int size

Definition at line 45 of file MDFF.C. Referenced by MoleculeGraphics::add_text, VMDDisplayList::append, cc_threaded, colvar_grid_gradient::colvar_grid_gradient, MainFltkMenu::draw, find_within, FltkOpenGLDisplayDevice::FltkOpenGLDisplayDevice, grab_CAVE_memory, grab_FreeVR_memory, GraphicsFltkMenu::GraphicsFltkMenu, MolBrowser::handle, colvarbias_meta::hill::hill, imd_send_energies, imd_send_fcoords, imd_send_mdcomm, OpenGLPbufferDisplayDevice::init, OpenGLDisplayDevice::init, DisplayDevice::init, colvar::init, initvmd, intstack_create, MainFltkMenu::MainFltkMenu, malloc_from_CAVE_memory, malloc_from_FreeVR_memory, mdff_cc, VMDDisplayList::next, nextpower2, OpenGLDisplayDevice::open_window, PickModeMolLabel::PickModeMolLabel, X3DDisplayDevice::point_array, FileRenderer::point_array, FileRenderer::point_array_lit, ptrstack_create, DispCmdVolumeTexture::putdata, DispCmdText::putdata, DispCmdCylinder::putdata, py_mol_add_volumetric, py_mol_get_volumetric, py_set, py_text, UIestimator::UIestimator::read_inputfiles, MolFilePlugin::read_rawgraphics, MolFilePlugin::read_volumetric, SaveTrajectoryFltkMenu::SaveTrajectoryFltkMenu, GeometryMol::set_text_size, RepChoiceSmall::setvalue, RepChoice::setvalue, CUDAMarchingCubes::SetVolumeData, tcl_graphics_text, colvarproxy_tcl::tcl_run_colvar_gradient_callback, X3DOMDisplayDevice::text, X3DDisplayDevice::text, Vrml2DisplayDevice::text, TachyonDisplayDevice::text, RenderManDisplayDevice::text, R3dDisplayDevice::text, POV3DisplayDevice::text, OSPRayDisplayDevice::text, OSPRay2DisplayDevice::text, OptiXDisplayDevice::text, LibTachyonDisplayDevice::text, GelatoDisplayDevice::text, FileRenderer::text, text_cmd_mol, MolBrowser::update, vmd_username, VMDgetDisplayFrame, vmdpcre_compile, and wkf_tilestack_init.

const VolumetricData* targetVol

Definition at line 46 of file MDFF.C. Referenced by cc_threaded.

double threshold

Definition at line 51 of file MDFF.C. Referenced by VolumetricData::binmask, cc_threaded, Orbital::check_plane, density_binmask, density_mdff_potential, evaluate_grid_sve, Orbital::find_optimal_grid, gaussdensity_cc, mdff_cc, VolumetricData::mdff_potential, MolData::readData, and MolData::readFile.

float* volmap

Definition at line 47 of file MDFF.C. Referenced by calc_cc, CreateEmptyGrid, CreateProbGrid, mdff_cc, mdff_sim, normalize_pmap, process_pmap, vmd_cuda_calc_density, vmd_cuda_gaussdensity_calc, vmd_volmap_new_fromtype, and volmap_write_dx_file.

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