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utilities.h File Reference

#include <stdlib.h>
#include <stddef.h>

Go to the source code of this file.

Defines

#define FALSE   0
#define TRUE   1
#define NULL   0
#define ABS(A)   ((A)>0?(A):-(A))
#define VMD_PI   3.14159265358979323846
#define VMD_TWOPI   (2.0 * VMD_PI)
#define VMD_1_PI   0.31830988618379067154
#define VMD_PIF   3.14159265358979323846f
#define VMD_TWOPIF   (2.0f * VMD_PIF)
#define VMD_1_PIF   0.31830988618379067154f
#define VMD_ANGS_TO_BOHR   1.88972612478289694072
#define DEGTORAD(a)   (a*VMD_PI/180.0)
#define RADTODEG(a)   (a*180.0/VMD_PI)
#define VMD_RAND_MAX   2147483647L

Typedefs

typedef wkf_cpu_caps_struct wkf_cpu_caps_t

Functions

char * combine_arguments (int, const char **, int)
 given an argc, argv pair, take all the arguments from the Nth one on and combine them into a single string with spaces separating words. This allocates space for the string, which must be freed by the user. More...

char * stringdup (const char *)
 make a copy of a string using c++ new routine for memory alloc. More...

char * stringtoupper (char *)
 convert the given string to upper case. More...

void stripslashes (char *str)
 strip trailing '/' characters from a string. More...

int strupcmp (const char *, const char *)
 do case-insensitive string comparisons. More...

int strupncmp (const char *, const char *, int)
 do case-insensitive string comparisons. More...

void breakup_filename (const char *, char **, char **)
 break a file name up into path + name, returning both in the specified character pointers. This creates storage for the new strings by allocating space for them. More...

char * str_tokenize (const char *, int *, char **)
 tokenize a given string; return char ptr if ok, NULL if error. More...

double time_of_day (void)
 get the time of day from the system clock, and return it (in seconds) (This is supposedly accurate to within about 1 millisecond. More...

int vmd_check_stdin (void)
 check for input on stdin. More...

char * vmd_username (void)
 return the username of the currently logged-on user. More...

int vmd_getuid (void)
 return the uid of the currently logged-on user. More...

int find_first_selection_aligned (int n, const int *on, int *firstsel)
int find_last_selection_aligned (int n, const int *on, int *lastsel)
int analyze_selection_aligned (int n, const int *on, int *firstsel, int *lastsel, int *selected)
int analyze_selection_aligned_dispatch (wkf_cpu_caps_t *cpucaps, int n, const int *on, int *firstsel, int *lastsel, int *selected)
void minmaxmean_1fv_aligned (const float *f, ptrdiff_t n, float *fmin, float *fmax, float *fmean)
 find min/max/mean values for an array of floats. More...

void minmax_1fv_aligned (const float *f, ptrdiff_t n, float *min, float *max)
 find min/max values for an array of floats. More...

void minmax_3fv_aligned (const float *f, const ptrdiff_t n3, float *fmin, float *fmax)
int minmax_selected_3fv_aligned (const float *f, const int *on, const ptrdiff_t n3, const ptrdiff_t firstsel, const ptrdiff_t lastsel, float *fmin, float *fmax)
int clamp_int (int val, int min, int max)
 clamp an integer value to the range min->max. More...

float * cross_prod (float *x1, const float *x2, const float *x3)
 compute the cross product, assumes that x1 memory is _different_ than both x2 and x3, and returns the pointer to x1. More...

float dot_prod (const float *v1, const float *v2)
 compute the inner dot product. More...

double dot_prod (const double *v1, const double *v2)
void vec_copy (float *v1, const float *v2)
 copy the first 3 elements from v2 to v1. More...

void vec_copy (double *v1, const double *v2)
 copy the first 3 elements from v2 to v1. More...

float * vec_normalize (float *)
 normalizes the 3-vector to length one and returns the pointer note that this changes the vector. More...

void vec_sub (float *a, const float *b, const float *c)
 subtract 3rd vector from 2nd and put into 1st in other words, a = b - c. More...

void vec_sub (double *a, const double *b, const double *c)
 subtract 3rd vector from 2nd and put into 1st in other words, a = b - c. More...

void vec_add (float *a, const float *b, const float *c)
 add 2nd and 3rd elements, put into 1st. More...

void vec_incr (float *a, const float *b)
 increment 1st vector by 2nd vector. More...

void vec_scale (float *a, float b, const float *c)
 a = b*c. More...

void vec_scale (float *a, float b, const double *c)
 a = b*c. More...

void vec_negate (float *a, const float *b)
 a = -b. More...

void vec_scaled_add (float *a, float b, const float *c)
 a += c*d. More...

void vec_scaled_add (double *a, float b, const double *c)
 a += c*d. More...

void vec_triad (float *a, const float *b, float c, const float *d)
 a = b + c*d (name taken from STREAM benchmark routine). More...

void vec_lerp (float *a, const float *b, const float *c, float frac)
 perform linear interpolation between two vectors a = b + frac*(c-b). More...

void vectrans (float *npoint, float *mat, double *vec)
void vec_zero (float *a)
void vec_zero (double *a)
void clamp_color (float *rgb)
void midpoint (float *a, const float *b, const float *c)
 compute the midpoint a between two vectors b & c (a = (b + c)/2). More...

void create_Bspline_basis (float array[4][4])
 define a cubic spline with a B-Spline basis. More...

void create_modified_CR_spline_basis (float array[4][4], float slope)
 define a cubic spline with a Catmull-Rom basis. More...

void make_spline_Q_matrix (float q[4][3], float basis[4][4], const float *pts)
 Builds the spline matrix "Q" from the basis matrix "M" and the geometry matrix "G". The geometry matrix in this case is the pts parameter, which contains the previous, current, and next two points defining the curve. For Catmull-Rom splines the tangent at the current point is the same as the direction from the previous point to the next point. More...

void make_spline_Q_matrix_noncontig (float q[4][3], float basis[4][4], const float *pts1, const float *pts2, const float *pts3, const float *pts4)
 Builds the spline matrix "Q" from the basis matrix "M" and the geometry matrix "G". The geometry matrix in this case is the pts parameter, which contains the previous, current, and next two points defining the curve. For Catmull-Rom splines the tangent at the current point is the same as the direction from the previous point to the next point. This one works with non-contiguous memory layouts. More...

void make_spline_interpolation (float out[3], float w, float q[4][3])
 Evaluate the spline to return a point on the curve specified by the w parameter, in the range 0 to 1. XXX an improved implementation might use forward differences to find the points on the curve rather than explicitly evaluating points one at a time. Forward differences should be much faster, since it can be done with 9 additions and no multiplies, whereas this code has to do 9 multiplies as well as 9 additions for each point. The forward difference method requires setup, and some extra storage for it's position/velocity/acceleration accumulators however, so it may be an even trade-off. More...

int tri_degenerate (const float *, const float *, const float *)
 determine if a triangle is degenerate or not. More...

float angle (const float *, const float *)
 compute the angle between two vectors a & b (0 to 180 deg). More...

float dihedral (const float *, const float *, const float *, const float *)
 Compute the dihedral angle for the given atoms, returning a value between -180 and 180. More...

float distance (const float *, const float *)
 compute the distance between two points a & b. More...

float distance2 (const float *a, const float *b)
 compute the squared distance between two points a & b. More...

float norm (const float *)
 find and return the norm of a 3-vector. More...

char * vmd_tempfile (const char *)
 VMD temp file (portable) given a string, return a new one with the temp dir name prepended. The returned string must be deleted. More...

int vmd_delete_file (const char *)
 VMD file deletion function (portable). More...

void vmd_sleep (int)
 VMD process sleep functions (portable). More...

void vmd_msleep (int)
int vmd_system (const char *cmd)
 a buffer function to system() call to be replaced by a different implementation in console-free Win32 applications. More...

void vmd_srandom (unsigned int)
 portable random number generation, NOT thread-safe however. More...

long vmd_random ()
 portable random number generation, NOT thread-safe however XXX we should replace these with our own thread-safe random number generator implementation at some point. More...

float vmd_random_gaussian ()
 Slow but accurate standard distribution random number generator (variance = 1). More...

long vmd_get_total_physmem_mb (void)
 return the number of MB of physical memory installed in the system. More...

long vmd_get_avail_physmem_mb (void)
 return the number of MB of physical memory "free" (no VM/swap counted...). More...

long vmd_get_avail_physmem_percent (void)
 return the percentage of physical memory available. More...

int k_candidates (int, int, int, int, float, float *, float *)
float arcdistance (float, float, float, float)
void print_xyz (float *, int)
float correction (int)
int poisson_sample_on_sphere (float *, int, int, int)

Define Documentation

#define ABS (  A    )     ((A)>0?(A):-(A))
 

Definition at line 55 of file utilities.h.

#define DEGTORAD (  a    )     (a*VMD_PI/180.0)
 

Definition at line 72 of file utilities.h.

Referenced by collinear, compute_angle_energy, compute_dihed_energy, compute_imprp_energy, do_density_rotate, do_rotate, dodecahedron, Timestep::get_transform_vectors, measure_surface_int, obj_transabout, Matrix4::rot, Quat::rotate, Symmetry::Symmetry, and vmd_volmap_ils.

#define FALSE   0
 

Definition at line 46 of file utilities.h.

#define NULL   0
 

Definition at line 51 of file utilities.h.

Referenced by abAppend, abInit, access_tcl_atomsel, access_tcl_atomsel_obj, VolumetricData::access_volume_gradient, SaveTrajectoryFltkMenu::act_on_command, IMDMgr::act_on_command, ColorFltkMenu::act_on_command, add_callback, SymbolTable::add_custom_singleword, add_link, VolMapCreateILS::add_map_to_molecule, MaterialList::add_material, ANARIRender::add_material, MoleculeGraphics::add_spheretube, Scene::adv_light_color, Scene::adv_light_color_default, Scene::adv_light_get_spotlight, Scene::adv_light_pos, Scene::adv_light_pos_default, affinitize_threads, alos, alos_int, BaseMolecule::analyze, analyze_selection_aligned, analyze_selection_aligned_dispatch, ANARIRender::ANARIRender, VMDApp::animation_dir_name, VMDApp::animation_style_name, VMDDisplayList::append, DrawMolecule::append_frame, OSPRayRenderer::append_trimesh_v3f_n3f_c3f, as_constcharptr, as_pyint, as_pystring, QMData::assign_wavef_id, DrawMolItem::atom_displayed, GeometryMol::atom_formatted_name, BaseMolecule::atom_fragment, colvarmodule::atom_group_by_name, BaseMolecule::atom_residue, AtomColor::AtomColor, atomparser_node::atomparser_node, AtomSel::AtomSel, atomsel_AsAtomSel, atomsel_get, atomsel_getattro, Atomsel_Init, atomsel_new, atomsel_set, atomselect_move, atomselect_moveby, atomSelParser_init, AtomSelThr::AtomSelThr, OSPRay2Renderer::attach_cylinder_array, ANARIRender::attach_cylinder_array, OSPRay2Renderer::attach_mesh, ANARIRender::attach_mesh, OSPRay2Renderer::attach_sphere_array, ANARIRender::attach_sphere_array, BaseMolecule::BaseMolecule, colvarmodule::bias_by_name, bondsearchthread, breakup_filename, OpenGLRenderer::build3Dmipmaps, button_cb, colvarmodule::matrix2d::c_array, colvarmodule::vector1d::c_array, colvar::calc_acf, calc_cc, QuickSurf::calc_density_map, colvar::groupcoordnum::calc_gradients, colvar::h_bond::calc_gradients, QuickSurf::calc_surf, CUDAQuickSurf::calc_surf, colvar::map_total::calc_value, colvar::groupcoordnum::calc_value, colvar::h_bond::calc_value, VolMapCreate::calculate_minmax, Orbital::calculate_mo, call_callbacks, MolFilePlugin::can_read_angles, MolFilePlugin::can_read_bonds, MolFilePlugin::can_read_graphics, MolFilePlugin::can_read_metadata, MolFilePlugin::can_read_pagealigned_timesteps, MolFilePlugin::can_read_qm, MolFilePlugin::can_read_qm_timestep, MolFilePlugin::can_read_qm_timestep_metadata, MolFilePlugin::can_read_structure, MolFilePlugin::can_read_timestep_metadata, MolFilePlugin::can_read_timesteps, MolFilePlugin::can_read_volumetric, MolFilePlugin::can_write_angles, MolFilePlugin::can_write_bonds, MolFilePlugin::can_write_structure, MolFilePlugin::can_write_timesteps, MolFilePlugin::can_write_volumetric, CaveScene::CaveScene, cc_threaded, center, centerperresidue, AtomSel::change, colvarmodule::change_configuration, DrawMolItem::change_rep, MoleculeList::change_repcolor, MoleculeList::change_repmethod, MoleculeList::change_repsel, Win32Joystick::check_event, VMDCollab::check_event, VideoStream::check_event, Spaceball::check_event, UIVR::check_event, GeometryMol::check_mol, MoleculeList::check_pickable, check_timesteps, OSPRayRenderer::check_verbose_env, OSPRay2Renderer::check_verbose_env, ANARIRender::check_verbose_env, myFl_Chart::clear, colvarbias::clear, Tool::clear_rep, colvarbias_meta::clear_state_data, colvarbias_ti::clear_state_data, VideoStream::cli_connect, VideoStream::cli_connected, VideoStream::cli_disconnect, VideoStream::cli_listen, VMDDisplayList::clipplane, WavefrontDisplayDevice::close_file, SnapshotDisplayDevice::close_file, MayaDisplayDevice::close_file, LibTachyonDisplayDevice::close_file, FileRenderer::close_file, cmd_animate_usage, cmd_gettimestep, cmd_mol_list, cmd_mol_usage, cmd_profile_usage, cmd_rawtimestep, cmd_vmdbench_usage, CmdMaterialAdd::CmdMaterialAdd, CmdRender::CmdRender, VMDApp::color_get_restype, VMDApp::colorscale_method_menuname, VMDApp::colorscale_method_name, colvarmodule::colvar_by_name, colvar_grid_gradient::colvar_grid_gradient, colvar_grid_scalar::colvar_grid_scalar, colvarbias::colvarbias, colvarbias_abf::colvarbias_abf, colvarbias_histogram::colvarbias_histogram, colvarbias_meta::colvarbias_meta, colvarbias_reweightaMD::colvarbias_reweightaMD, colvarbias_ti::colvarbias_ti, colvarmodule::colvarmodule, colvarproxy::colvarproxy, colvarproxy_io::colvarproxy_io, colvarproxy_script::colvarproxy_script, colvarproxy_smp::colvarproxy_smp, colvarproxy_tcl::colvarproxy_tcl, colvarscript::colvarscript, com_soa, combine_arguments, VolMapCreate::combo_begin, compile_branch, compile_regex, completeLine, DrawMolecule::component, DrawMolecule::component_from_pickable, Surf::compute, GraphLayout::compute, VolMapCreate::compute_all, colvar::coordnum::compute_coordnum, VolMapCreateCoulombPotentialMSM::compute_frame, VolMapCreateCoulombPotential::compute_frame, VolMapCreateDistance::compute_frame, VolMapCreateOccupancy::compute_frame, VolMapCreateInterp::compute_frame, VolMapCreateDensity::compute_frame, VolMapCreateMask::compute_frame, NanoShaperInterface::compute_from_file, MSMSInterface::compute_from_socket, compute_norm2_stats, QMData::compute_overlap_integrals, colvar::selfcoordnum::compute_selfcoordnum, colvarproxy_vmd::compute_volmap, ComputeOccupancyMap_setup, VMDCollab::connect, contacts, symbol_data::convert, AtomSel::coordinates, colvar::coordnum::coordnum, CoorPluginData::CoorPluginData, copyatomstoconstbuf, correlationthread, OptiXRenderer::create_context, ToolFltkMenu::create_tool, ctxt::ctxt, DrawMolecule::cuda_devpool, cuda_occupancy_thread, CUDAAccel::CUDAAccel, cudabusbw, cudabusbwthread, cudaenergythread, cudaglobmembwthread, cudamaddgflops, cudamaddthread, cudaorbitalthread, CUDAQuickSurf::CUDAQuickSurf, DisplayDevice::cue_mode_name, DrawMolecule::current, OSPRayDisplayDevice::cylinder, OSPRay2DisplayDevice::cylinder, OptiXDisplayDevice::cylinder, OSPRayRenderer::cylinder_array, OSPRay2Renderer::cylinder_array, ANARIRender::cylinder_array, OSPRayRenderer::cylinder_array_color, colvar::cvc::debug_gradients, LibTachyonDisplayDevice::define_volume_texture, MoleculeList::del_all_molecules, del_callback, MoleculeList::del_molecule, MoleculeList::del_rep, DrawMolecule::del_rep, QMData::delete_basis_set, OpenGLCache::deleteUnused, density_com, densitythread, DepthSortObject::DepthSortObject, destroy_gpu, OSPRayRenderer::destroy_scene, OSPRay2Renderer::destroy_scene, ANARIRender::destroy_scene, IMDMgr::detach, OptiXRenderer::device_count, OptiXRenderer::device_list, CUDAAccel::device_name, VMDCollab::disconnect, Displayable::Displayable, DisplayDevice::DisplayDevice, SpringTool::do_event, RotateTool::do_event, VMDTkinterMenu::do_off, VMDTkMenu::do_on, VMDTkinterMenu::do_on, OpenGLDisplayDevice::do_resize_window, SaveTrajectoryFltkMenu::do_save, SpaceballTracker::do_start, CaveTracker::do_start, CaveButtons::do_start, TclTextInterp::doEvent, Tool::dograb, TclTextInterp::doInit, Displayable::draw_prepare, DrawMolItem::DrawMolItem, DrawMolecule::duplicate_frame, colvarmodule::energy_difference, energythread, escape_fltk_menustring, TclTextInterp::evalFile, VMDApp::filerender_default_filename, VMDApp::filerender_default_option, VMDApp::filerender_option, VMDApp::filerender_valid, FileRenderer::FileRenderer, FileRenderList::FileRenderList, FileSpec::FileSpec, fill_fltk_molchooser, FileRenderList::find, IdList::find, AtomColor::find, find_atom_from_name, OpenGLExtensions::find_extensions, find_groups_max_idx_cuda, find_menu_from_string, find_minmax, find_molecule, find_name_string_from_menuname, find_next_cluster, FileRenderList::find_pretty_name, OpenGLExtensions::find_renderer, FileRenderList::find_short_name_from_pretty_name, find_within, find_within_routine, FltkOpenGLDisplayDevice::FltkOpenGLDisplayDevice, force_cb, FileRenderList::format, fpbc_exec_wrapatomic, fpbc_exec_wrapatomic_cpu, fpbc_exec_wrapcompound, fpbc_exec_wrapcompound_cpu, fpbc_join, fpbc_recenter, fpbc_unwrap, fpbc_wrap, QuickSurf::free_gpu_memory, free_gpu_temp_storage, freeCompletions, FreeVRScene::FreeVRScene, gaussdensity_cc, GaussianBlur::GaussianBlur, geom2dict, GeometryList::geom_list, GeometryMol::GeometryMol, GeometrySpring::GeometrySpring, Molecule::get_accession, QMData::get_angular_momentum_str, QMData::get_basis, Tool::get_buttons, QMTimestep::get_charge_set, SymbolTable::get_custom_singleword, colvar::get_cvc_param_grad, colvar::get_cvc_param_ptr, Molecule::get_database, Tool::get_feedback, Molecule::get_file, Molecule::get_file_specs, DrawMolecule::get_frame, get_molecule, get_nearby_atom, QMTimestep::get_occupancies, QMTimestep::get_orbitalenergy, QMTimestep::get_orbitalids, colvarparams::get_param, colvar::cvc::get_param_grad, colvarparams::get_param_grad_ptr, colvarparams::get_param_ptr, VMDApp::get_plugin, Symmetry::get_pointgroup, get_pte_idx, get_pte_idx_from_string, BaseMolecule::get_radii_minmax, Molecule::get_remarks, get_tachyon_run_string, Tool::get_targeted_atom, UIText::get_tcl_interp, get_temporary_filename, Tool::get_tracker, Molecule::get_type, get_verbose_flag, get_vmdapp, QMTimestep::get_wavecoeffs, QMTimestep::get_wavefunction, get_weights_from_attribute, get_weights_from_tcl_list, BaseMolecule::getbondorder, getbonds, BaseMolecule::getbondtype, Tool::getdevices, getframe, getmolid, SensorConfig::getnames, Tool::getoffset, DispCmdPickPointArray::getpointers, UIVR::gettool, getvalues, glwin_alloc_init, glwin_compile_shaders, glwin_create, glwin_destroy, glwin_fbo_target_bind, glwin_fbo_target_create, glwin_fbo_target_destroy, glwin_fbo_target_draw_fbo, glwin_fbo_target_draw_normal, glwin_fbo_target_resize, glwin_fbo_target_unbind, glwin_get_lastevent, glwin_get_mousepointer, glwin_get_procaddress, glwin_get_spaceball, glwin_get_wininfo, glwin_get_winpos, glwin_get_winsize, glwin_handle_events, glwin_init_exts, glwin_print_glsl_infolog, glwin_query_extension, glwin_query_vsync, glwin_reposition, glwin_resize, glwin_spaceball_available, glwin_spheremap_destroy_hmd_warp, glwin_spheremap_draw_hmd_warp, glwin_spheremap_draw_tex, glwin_spheremap_update_hmd_warp, glwin_swap_buffers, glx_query_extension, gpu_ooc_bench, TclTextInterp::graph_label_cb, GraphicsFltkMenu::GraphicsFltkMenu, GraphLabelEvent::GraphLabelEvent, GraphLayout::GraphLayout, JString::gsub, Symmetry::guess, VMDApp::guess_filetype, MolBrowser::handle, myglwindow::handle, hash_delete, hash_destroy, hash_lookup, IMDMgr::IMDMgr, IMDSim::IMDSim, IMDSimBlocking::IMDSimBlocking, IMDSimThread::IMDSimThread, MoleculeGraphics::info_id, OpenGLDisplayDevice::init, DisplayDevice::init, colvar::map_total::init, colvarbias_meta::init, colvarbias::init, colvar::init, BaseMolecule::init_atoms, colvarbias_meta::init_ebmeta_params, colvarbias_ti::init_grids, init_new_volume, MolFilePlugin::init_read, colvarproxy_tcl::init_tcl_pointers, MolFilePlugin::init_write, initaxes, initselection, initvmdnumpy, InnerProductSOA, interpolation_factored, inthash_delete, inthash_destroy, inthash_lookup, intstack_compact, intstack_create, intstack_destroy, intstack_push, is_startline, isUnsupportedTerm, JRegex::JRegex, colvarparse::key_lookup, IMDMgr::kill, layout_fr, legacy_atomsel_get, legacy_atomsel_set, LibGelatoDisplayDevice::LibGelatoDisplayDevice, LibTachyonDisplayDevice::LibTachyonDisplayDevice, Scene::light_color, Scene::light_color_default, Scene::light_pos, Scene::light_pos_default, linenoise, linenoiseAddCompletion, linenoiseEdit, linenoiseHistoryAdd, linenoiseHistoryLoad, linenoiseHistorySave, linenoiseHistorySetMaxLen, linenoiseNoTTY, linklist_evaluation, colvarmodule::log, main, colvarmodule::main, MainFltkMenu::MainFltkMenu, make_neighborlist, make_neighborlist_sym, make_tcl_atomsel, malloc_from_CAVE_memory, colvar::map_total::map_total, match, JRegex::match, mdff_cc, mdff_sim, measure_clustsize, measure_fit, measure_gofr, measure_hbonds, measure_minmax, measure_rdf, measure_rmsd_qcp, measure_rmsdmat_qcp_thread, measure_sasa, measure_sasa_thread, measure_surface, minmax, Mobile::Mobile, TclTextInterp::mobile_cb, VMDApp::mobile_get_tracker_status, mobile_listener_create, mobile_usage, BaseMolecule::modify_volume_data, mol_from_id, MoleculeList::molecule, Molecule::Molecule, VMDApp::molecule_from_selection_list, VMDApp::molecule_id, VMDApp::molecule_load, VMDApp::molecule_name, VMDApp::molecule_new, VMDApp::molecule_orblocalize, VMDApp::molecule_savetrajectory, molecule_tcl, VMDApp::molecule_valid_id, MoleculeGraphics::MoleculeGraphics, MoleculeList::MoleculeList, MolFilePlugin::MolFilePlugin, molinfo_get, molinfo_set, VMDApp::molrep_get_color, VMDApp::molrep_get_colorupdate, VMDApp::molrep_get_drawframes, VMDApp::molrep_get_material, VMDApp::molrep_get_name, VMDApp::molrep_get_selection, VMDApp::molrep_get_selupdate, VMDApp::molrep_get_style, VMDApp::molrep_numselected, VMDApp::molrep_set_colorupdate, VMDApp::molrep_set_selupdate, TclTextInterp::mouse_pos_cb, mouse_usage, Mobile::move_mode, Wavefunction::movefrom, msmain, Msmpot_check_params, Msmpot_compute_shortrng_bin_hashing, Msmpot_compute_shortrng_bin_neighborhood, Msmpot_create, Msmpot_cuda_setup_latcut, Msmpot_cuda_setup_shortrng, Msmpot_use_cuda, My_Fl_Positioner::My_Fl_Positioner, myCreateWindow, myFl_Chart::myFl_Chart, NameList< Material * >::name, FileRenderList::name, DrawMolecule::need_secondary_structure, Mobile::network_port, MolFilePlugin::next, CoorPluginData::next, nopkernel, GeometryMol::normal_atom_coord, NVENCMgr::NVENCMgr, obj_fastpbc, obj_getdoublearray, obj_graphlayout, obj_mdff_cc, obj_measure, obj_segmentation, obj_transabout, obj_transvec, obj_transvecinv, obj_vecadd, obj_vecmean, obj_vecscale, obj_vecstddev, obj_vecsub, obj_vecsum, obj_vectrans, obj_volmap, WavefrontDisplayDevice::open_file, SnapshotDisplayDevice::open_file, MayaDisplayDevice::open_file, FileRenderer::open_file, NVENCMgr::open_session, OpenGLDisplayDevice::open_window, openclenergythread, openclorbitalthread, OpenGLCache::OpenGLCache, OpenGLDisplayDevice::OpenGLDisplayDevice, OpenGLExtensions::OpenGLExtensions, OpenGLPbufferDisplayDevice::OpenGLPbufferDisplayDevice, OpenGLRenderer::OpenGLRenderer, OpenWin32Connection, JString::operator+=, Wavefunction::operator=, JString::operator=, OptiXPrintRayStats, OptiXRenderer::OptiXRenderer, OptiXWriteImage, Orbital::Orbital, orbital_jit_generate, orbitalthread, QMData::orblocalize, Tool::orientation, OSPRay2Renderer::OSPRay2Renderer, OSPRayRenderer::OSPRay_Global_Init, OSPRay2Renderer::OSPRay_Global_Init, OSPRayRenderer::OSPRayRenderer, SymbolTable::parse, colvar::parse_analysis, parse_frames, colvar::cvc::parse_group, parse_timestep, parse_two_selections_return_weight, parse_weight, parseMaterialDefs, ParseTree::ParseTree, DisplayDevice::pick, PickList::pick_check, PickList::pick_end, PickModeAddBond::pick_molecule_end, PickList::pick_start, PickList::PickList, PickSelectionEvent::PickSelectionEvent, poisson_sample_on_sphere, Tool::position, position_cb, FileRenderList::pretty_name, print_arep_summary, CUDAAccel::print_cuda_devices, print_mol_summary, OpenGLExtensions::PrintExtensions, colvarbias_meta::project_hills, DisplayDevice::projection_name, prolongation, PSDisplayDevice::PSDisplayDevice, ptrstack_compact, ptrstack_create, ptrstack_destroy, ptrstack_push, DispCmdPickPointArray::putdata, DispCmdLineWidth::putdata, DispCmdLineType::putdata, DispCmdSphereType::putdata, DispCmdSphereRes::putdata, DispCmdVolumeTexture::putdata, DispCmdVolSlice::putdata, DispCmdText::putdata, DispCmdColorIndex::putdata, DispCmdCone::putdata, DispCmdCylinder::putdata, DispCmdWireMesh::putdata, DispCmdTriStrips::putdata, DispCmdTriMesh::putdata, DispCmdSquare::putdata, DispCmdPolyLineArray::putdata, DispCmdLineArray::putdata, DispCmdLine::putdata, DispCmdLitPointArray::putdata, DispCmdPointArray::putdata, DispCmdLatticeCubeArray::putdata, DispCmdSphereArray::putdata, DispCmdSphere::putdata, DispCmdPoint::putdata, DispCmdComment::putdata, DispCmdBeginRepGeomGroup::putdata, py_activate, py_add, py_addmacro, py_addmenu, py_addrep, py_allmacros, py_anim_goto, py_array_from_obj, py_atomselect, py_categories, py_change, py_color, py_cone, py_copyunitcell, py_cylinder, py_delete, py_delframe, py_delmacro, py_delrep, py_dupframe, py_evaltcl, py_fit, py_fix, py_forward, py_get, py_get_accessions, py_get_autoupdate, py_get_center, py_get_color, py_get_colorlist, py_get_colormap, py_get_colors, py_get_colorupdate, py_get_databases, py_get_filenames, py_get_filetypes, py_get_frame, py_get_location, py_get_material, py_get_periodic, py_get_physical_time, py_get_remarks, py_get_repname, py_get_rotation, py_get_scale, py_get_scaleminmax, py_get_selection, py_get_smoothing, py_get_style, py_get_top, py_get_trans, py_get_vector, py_get_visible, py_getmacro, py_hbonds, py_imdconnect, py_imdconnected, py_imddetach, py_imdkeep, py_imdkill, py_imdpause, py_imdtransfer, py_info, py_is_active, py_is_fixed, py_is_shown, py_label_add, py_label_delete, py_label_getvalues, py_label_textsize, py_label_textthickness, py_label_visible, py_line, py_list_attrs, py_listall, py_location, py_loop, py_matdelete, py_material, py_materials, py_measure_angle, py_measure_bond, py_measure_dihed, py_menushow, py_modrep, py_mol_add_volumetric, py_mol_cancel, py_mol_del_volumetric, py_mol_delete, py_mol_exists, py_mol_fromsel, py_mol_get_volumetric, py_mol_listall, py_mol_load, py_mol_name, py_mol_new, py_mol_num, py_mol_num_volumetric, py_mol_numatoms, py_mol_read, py_mol_rename, py_mol_ssrecalc, py_mol_write, py_molrep_num, py_mousemode, py_move, py_moveby, py_next, py_numframes, py_once, py_pause, py_point, py_prev, py_registermenu, py_rename, py_render, py_repindex, py_replace, py_reset_scaleminmax, py_resetview, py_reverse, py_rgyr, py_rmsd, py_rmsd_q, py_rmsdmat_q, py_rmsdperresidue, py_rmsf, py_rmsfperresidue, py_rock, py_rotate, py_scale, py_scale_max, py_scale_method, py_scale_methods, py_scale_midpoint, py_scale_min, py_scale_posterize, py_scale_reverse, py_set, py_set_autoupdate, py_set_center, py_set_colorid, py_set_colormap, py_set_colors, py_set_colorupdate, py_set_default, py_set_frame, py_set_location, py_set_periodic, py_set_physical_time, py_set_rotation, py_set_scale, py_set_scaleminmax, py_set_smoothing, py_set_top, py_set_trans, py_set_visible, py_settings, py_show, py_skip, py_speed, py_sphere, py_stereomodes, py_style, py_text, py_timestep, py_translate, py_triangle, py_trinorm, py_update, py_update_off, py_update_on, py_update_ui, py_velocities, py_vmdexit, py_write, PythonTextInterp::PythonTextInterp, qcp_soa_gpu, qcp_soa_gpu_ooc, QMData::QMData, QMTimestep::QMTimestep, QuickSurf::QuickSurf, rdf_gpu, rdf_thread, colvarmodule::read_colvar, read_dssp_record, OpenGLDisplayDevice::read_event, read_matrix, MolFilePlugin::read_metadata, colvarmodule::read_objects_state, MolFilePlugin::read_optional_structure, MolFilePlugin::read_rawgraphics, colvarbias_meta::read_state_data, colvarbias::read_state_string, MolFilePlugin::read_structure, MolFilePlugin::read_timestep_pagealign_size, MolFilePlugin::read_volumetric, IMDSimThread::reader, MolData::readFile, OpenGLPbufferDisplayDevice::readpixels_rgb3u, OpenGLDisplayDevice::readpixels_rgb3u, FltkOpenGLDisplayDevice::readpixels_rgb3u, DisplayDevice::readpixels_rgb3u, OpenGLPbufferDisplayDevice::readpixels_rgba4u, OpenGLDisplayDevice::readpixels_rgba4u, FltkOpenGLDisplayDevice::readpixels_rgba4u, DisplayDevice::readpixels_rgba4u, reductionthread, GraphicsFltkRepOrbital::regen_excitationlist, GraphicsFltkRepOrbital::regen_orbitallist, GraphicsFltkRepOrbital::regen_wavefunctypes, Tool::remove_device, PickList::remove_pickable, PSDisplayDevice::render, OpenGLRenderer::render, FileRenderer::render, OSPRayRenderer::render_compile_and_validate, OSPRay2Renderer::render_compile_and_validate, OptiXRenderer::render_compile_and_validate, ANARIRender::render_compile_and_validate, OpenGLRenderer::render_done, OSPRayRenderer::render_to_file, OSPRay2Renderer::render_to_file, ANARIRender::render_to_file, VMDDisplayList::reset_and_free, colvarmodule::reset_index_groups, restriction, colvarmodule::rotation::rotation, same_int, sasa, JRegex::search, segment_volume, SelectionBuilder::SelectionBuilder, selframe, OSPRayDisplayDevice::send_cylinder_buffer, OSPRay2DisplayDevice::send_cylinder_buffer, OSPRayDisplayDevice::send_triangle_buffer, OSPRay2DisplayDevice::send_triangle_buffer, ANARIDisplayDevice::send_triangle_buffer, SensorConfig::SensorConfig, sequentialize_groups_cuda, DispCmdTriangle::set_array, UIVR::set_buttons, UIVR::set_feedback, colvarproxy_vmd::set_frame, UIVR::set_tracker, set_vmdapp, VolumetricData::set_volume_gradient, BaseMolecule::setbondorder, BaseMolecule::setbondtype, VolumeTexture::setGridData, setup_bins, OSPRayRenderer::setup_context, setup_hierarchy, OpenGLRenderer::setup_initial_opengl_state, colvarmodule::setup_input, setup_mapinterp, setup_mapinterpcoef_1d, colvarbias_meta::setup_output, SetupOpenGL, CUDAMarchingCubes::SetVolumeData, simple_scalar_dist_functions, sortAtomsColorsGenCellLists, Spaceball::Spaceball, OpenGLDisplayDevice::spaceball, spaceball_attach, TclTextInterp::spaceball_cb, spaceball_decode_event, spaceball_enable, VMDApp::spaceball_get_tracker_status, spaceball_usage, SpaceballTracker::SpaceballTracker, OptiXDisplayDevice::sphere, FileRenderer::sphere, OSPRayRenderer::sphere_array, OSPRay2Renderer::sphere_array, ANARIRender::sphere_array, OSPRayRenderer::sphere_array_color, split_tcl_atomsel_info, VideoStream::srv_connect, VideoStream::srv_connected, VideoStream::srv_disconnect, VideoStream::srv_listen, ss_from_dssp, ss_from_stride, VMDCollab::stopserver, AtomGrid::store, AtomList::storeFile, str_tokenize, stream_bench, stringdup, stringtoupper, stripleadingfilepath, swift_mpi_init, symbol_data::symbol_data, SymbolTableElement::SymbolTableElement, Symmetry::Symmetry, Tool::target, tcl_append_matrix, tcl_colorinfo, tcl_colorinfo_rgb, tcl_colorinfo_scale, tcl_colvars, tcl_commands_get_sel, tcl_get_array, tcl_get_intarray, tcl_get_matrix, colvarproxy_tcl::tcl_get_str, tcl_get_vecarray, tcl_get_weights, tcl_graphics, tcl_graphics_color, tcl_graphics_cone, tcl_graphics_cylinder, tcl_graphics_info, tcl_graphics_line, tcl_graphics_sphere, tcl_graphics_spheretube, tcl_graphics_text, colvarproxy_tcl::tcl_run_colvar_callback, colvarproxy_tcl::tcl_run_colvar_gradient_callback, colvarproxy_tcl::tcl_run_force_callback, TclTextInterp::TclTextInterp, OSPRayDisplayDevice::text, OSPRay2DisplayDevice::text, OptiXDisplayDevice::text, text_cmd_animate, text_cmd_axes, text_cmd_collab, text_cmd_color, text_cmd_display, text_cmd_gopython, text_cmd_imd, text_cmd_label, text_cmd_light, text_cmd_material, text_cmd_menu, text_cmd_mobile, text_cmd_mol, text_cmd_mouse, text_cmd_parallel, text_cmd_play, text_cmd_plugin, text_cmd_point_light, text_cmd_profile, text_cmd_render, text_cmd_rock, text_cmd_rotate, text_cmd_scale, text_cmd_spaceball, text_cmd_stage, text_cmd_tkrender, text_cmd_tool, text_cmd_translate, text_cmd_user, text_cmd_videostream, text_cmd_vmdbench, text_cmd_wait, textsizeinputcb, textthicknessinputcb, Timestep::Timestep, AtomSel::timestep, Tool::Tool, Tool::tool_location_update, topo_add_angle, topo_add_bond, topo_add_dihed, topo_add_improp, topo_angletypes, topo_bondtypes, topo_del_all_angles, topo_del_all_bonds, topo_del_all_dihed, topo_del_all_impropers, topo_del_angle, topo_del_bond, topo_del_dihed, topo_del_improper, topo_dihetypes, topo_get_angle, topo_get_bond, topo_get_dihed, topo_get_impro, topo_imptypes, GeometryMol::transformed_atom_coord, OSPRayDisplayDevice::triangle, OSPRay2DisplayDevice::triangle, OptiXDisplayDevice::triangle, ANARIDisplayDevice::triangle, UIText::UIText, SpaceballTracker::update, SpaceballButtons::update, OpenGLPbufferDisplayDevice::update, OpenGLDisplayDevice::update, MobileTracker::update, MobileButtons::update, AtomSelThr::update, colvarbias_meta::update, colvarbias_abf::update, colvarbias_ti::update, colvarbias::update, colvarproxy_vmd::update_atomic_properties, colvarbias_meta::update_bias, TclTextInterp::update_completion_list, TachyonDisplayDevice::update_exec_cmd, colvarproxy_vmd::update_input, GraphicsFltkMenu::update_molchooser, OptiXRenderer::update_rendering_state, colvarbias_ti::update_system_forces, Vec_Init, VideoStream::video_frame_pending, VideoStream::VideoStream, videostream_usage, vmd_bond_search, vmd_bondsearch_thr, vmd_check_stdin, VMDApp::vmd_choose_file, vmd_cl_compile_kernel, vmd_cl_compile_kernel_file, vmd_cl_context_num_devices, vmd_cl_create_command_queue, vmd_cl_get_platform_index, vmd_cl_print_platform_info, vmd_closedir, vmd_cuda_affinitize_threads, vmd_cuda_build_accel, vmd_cuda_build_density_atom_grid, vmd_cuda_bus_bw, vmd_cuda_calc_density, vmd_cuda_cc_calc, vmd_cuda_compare_sel_refmap, vmd_cuda_destroy_accel, vmd_cuda_devpool_clear_device_mem, vmd_cuda_devpool_enable_P2P, vmd_cuda_devpool_latency, vmd_cuda_devpool_setdevice, vmd_cuda_devpool_setdeviceonly, vmd_cuda_evaluate_orbital_grid, vmd_cuda_gaussdensity_calc, vmd_cuda_globmem_bw, vmd_cuda_madd_gflops, vmd_cuda_num_devices, vmd_cuda_peer_matrix, vmd_gaussdensity_avx2, vmd_gaussdensity_opt, vmd_gaussdensity_threaded, vmd_get_avail_physmem_mb, vmd_get_total_physmem_mb, vmd_get_visual, vmd_get_vmddir, vmd_gpu_selection_indexlist, vmd_gridsearch1, vmd_gridsearch2, vmd_gridsearch3, vmd_gridsearch_bonds, Vmd_Init, vmd_initialize_tcl, vmd_isatty, vmd_measure_angle, vmd_measure_avpos, vmd_measure_bond, vmd_measure_center, vmd_measure_centerperresidue, vmd_measure_cluster, vmd_measure_clustsize, vmd_measure_contacts, vmd_measure_dihed, vmd_measure_dipole, vmd_measure_energy, vmd_measure_fit, vmd_measure_gofr, vmd_measure_hbonds, vmd_measure_inertia, vmd_measure_inverse, vmd_measure_minmax, vmd_measure_pbc2onc_transform, vmd_measure_pbc_neighbors, vmd_measure_rdf, vmd_measure_rgyr, vmd_measure_rmsd, vmd_measure_rmsd_qcp, vmd_measure_rmsdmat_qcp, vmd_measure_rmsdmat_qcp_ooc, vmd_measure_rmsdperresidue, vmd_measure_rmsf, vmd_measure_rmsfperresidue, vmd_measure_sasa, vmd_measure_sasalist, vmd_measure_sumweights, vmd_measure_surface, vmd_measure_symmetry, vmd_measure_trans_overlap, vmd_measure_volinterior, vmd_msleep, vmd_opencl_compile_orbital_pgm, vmd_opencl_compile_volcpotential_pgm, vmd_opencl_vol_cpotential, vmd_opendir, vmd_qcp_innerprod_soa_blockperpair, vmd_qcp_innerprod_soa_devicewide, vmd_readdir, vmd_resize_alloc, vmd_tempfile, vmd_username, vmd_volmap_compare, vmd_volmap_ils, vmd_volmap_new_fromtype, vmd_writebmp, vmd_writeppm, vmd_writergb, vmd_writetga, VMDApp::VMDApp, VMDCollab::VMDCollab, vmddevpoolcudalatencythread, vmddevpoolcudatilelatencythread, vmddevpoollatencythread, vmddevpooltilelatencythread, VMDDisplayList::VMDDisplayList, VMDApp::VMDexit, VMDFltkMenu::VMDFltkMenu, VMDGetOptions, OpenGLExtensions::vmdGetProcAddress, vmdinfo_tcl, VMDApp::VMDinit, VMDinitialize, vmdpcre_compile, vmdpcre_exec, vmdpcre_info, OpenGLExtensions::vmdQueryExtension, OpenGLExtensions::vmdQueryGLVersion, VMDreadInit, VMDreadStartup, vmdsock_accept, vmdsock_connect, vmdsock_create, vmdsock_destroy, vmdsock_selread, vmdsock_selwrite, vmdsock_shutdown, VMDTkinterMenu::VMDTkinterMenu, VMDTkMenu::VMDTkMenu, VMDApp::VMDupdate, vmdWindowProc, volin_threaded, volin_threaded_prob, volinthread, volinthread_prob, VolMapCreate::VolMapCreate, VolMapCreateILS::VolMapCreateILS, VolumeTexture::VolumeTexture, VolumetricData::VolumetricData, VrmlDisplayDevice::VrmlDisplayDevice, VRPNButtons::VRPNButtons, VRPNFeedback::VRPNFeedback, VRPNTracker::VRPNTracker, Watershed::Watershed, Wavefunction::Wavefunction, VMDTkinterMenu::where, Win32Joystick::Win32Joystick, win32vmdstart, wkf_cond_init, wkf_cpu_affinitylist, wkf_msg_timer_create, wkf_mutex_init, wkf_rwlock_init, wkf_thread_barrier_init, wkf_thread_barrier_init_proc_shared, wkf_thread_create, wkf_thread_join, wkf_thread_numphysprocessors, wkf_thread_numprocessors, wkf_thread_run_barrier, wkf_thread_run_barrier_init, wkf_threadlaunch, wkf_threadlaunch_getdata, wkf_threadlaunch_getid, wkf_threadpool_create, wkf_threadpool_destroy, wkf_threadpool_launch, wkf_threadpool_sched_dynamic, wkf_threadpool_wait, wkf_threadpool_worker_devscaletile, wkf_threadpool_worker_getdata, wkf_threadpool_worker_getdevid, wkf_threadpool_worker_getdevspeed, wkf_threadpool_worker_getid, wkf_tilestack_compact, wkf_tilestack_destroy, wkf_tilestack_init, wkf_tilestack_push, wrap_nvml_create, wrap_nvml_destroy, write_file, WavefrontDisplayDevice::write_header, RayShadeDisplayDevice::write_header, LibTachyonDisplayDevice::write_header, write_image_file_rgb3u, write_image_file_rgb4f, write_image_file_rgb4u, write_image_file_rgba4f, write_image_file_rgba4u, MolFilePlugin::write_structure, MolFilePlugin::write_timestep, OSPRayDisplayDevice::write_trailer, OSPRay2DisplayDevice::write_trailer, OptiXDisplayDevice::write_trailer, ANARIDisplayDevice::write_trailer, MolFilePlugin::write_volumetric, xinput_close, xinput_close_device, xinput_decode_event, xinput_enable, xinput_open_device, yyparse, ANARIDisplayDevice::~ANARIDisplayDevice, ANARIRender::~ANARIRender, atomparser_node::~atomparser_node, AtomSel::~AtomSel, AtomSelThr::~AtomSelThr, colvar::~colvar, colvarbias_abf::~colvarbias_abf, colvarbias_histogram::~colvarbias_histogram, colvarbias_meta::~colvarbias_meta, colvarbias_reweightaMD::~colvarbias_reweightaMD, colvarmodule::~colvarmodule, colvarproxy::~colvarproxy, colvarproxy_script::~colvarproxy_script, colvarscript::~colvarscript, colvar::coordnum::~coordnum, CoorPluginData::~CoorPluginData, CUDAAccel::~CUDAAccel, colvar::cvc::~cvc, DrawMolItem::~DrawMolItem, Mobile::~Mobile, OpenGLDisplayDevice::~OpenGLDisplayDevice, OpenGLExtensions::~OpenGLExtensions, OpenGLRenderer::~OpenGLRenderer, OSPRay2Renderer::~OSPRay2Renderer, OSPRayRenderer::~OSPRayRenderer, ParseTree::~ParseTree, QuickSurf::~QuickSurf, Segmentation::~Segmentation, colvar::selfcoordnum::~selfcoordnum, Spaceball::~Spaceball, SpaceballTracker::~SpaceballTracker, TclTextInterp::~TclTextInterp, VideoStream::~VideoStream, VMDApp::~VMDApp, Watershed::~Watershed, and Win32Joystick::~Win32Joystick.

#define RADTODEG (  a    )     (a*180.0/VMD_PI)
 

Definition at line 73 of file utilities.h.

Referenced by dodecahedron, myfit3, Matrix4::rotate_axis, transvec, Matrix4::transvec, transvecinv, and Matrix4::transvecinv.

#define TRUE   1
 

Definition at line 47 of file utilities.h.

#define VMD_1_PI   0.31830988618379067154
 

Definition at line 61 of file utilities.h.

Referenced by RenderManDisplayDevice::write_header, LibGelatoDisplayDevice::write_header, and GelatoDisplayDevice::write_header.

#define VMD_1_PIF   0.31830988618379067154f
 

Definition at line 66 of file utilities.h.

#define VMD_ANGS_TO_BOHR   1.88972612478289694072
 

Definition at line 69 of file utilities.h.

#define VMD_PI   3.14159265358979323846
 

Definition at line 59 of file utilities.h.

Referenced by calc_density_bounds, QuickSurf::calc_surf, Mobile::check_event, VolMapCreateDensity::compute_frame, RenderManDisplayDevice::cone, convert_endpoints_to_matrix, cremer_pople_params, OpenGLRenderer::cylinder, draw_letter_D, hill_reilly_ring_pucker, QMData::localization_rotation_angle, measure_gofr, measure_rdf, measure_sasa, measure_sasa_thread, measure_sasalist, QMData::normalize_basis, obj_transabout, overlap_I, overlap_S12_contracted, poisson_sample_on_sphere, OSPRayRenderer::render_compile_and_validate, OptiXRenderer::render_to_videostream, ring_axes, Symmetry::score_plane, Symmetry::score_rotary_reflection, spherical_cap, vmd_measure_volinterior, and X3DDisplayDevice::write_header.

#define VMD_PIF   3.14159265358979323846f
 

Definition at line 64 of file utilities.h.

Referenced by correction, GraphLayout::init_positions_circle, k_candidates, and vmd_DrawSphere.

#define VMD_RAND_MAX   2147483647L
 

Definition at line 528 of file utilities.h.

Referenced by k_candidates, measure_sasa, measure_sasalist, poisson_sample_on_sphere, vmd_measure_volinterior, and vmd_random_gaussian.

#define VMD_TWOPI   (2.0 * VMD_PI)
 

Definition at line 60 of file utilities.h.

Referenced by FileRenderer::cone_trunc, FileRenderer::cylinder, fullcirclearc, HSItoRGB, poisson_sample_on_sphere, DispCmdCylinder::putdata, Symmetry::score_axis, Symmetry::score_rotary_reflection, and vmd_DrawConic.

#define VMD_TWOPIF   (2.0f * VMD_PIF)
 

Definition at line 65 of file utilities.h.

Referenced by ColorscaleImage::draw, k_candidates, and vmd_DrawSphere.

Typedef Documentation

typedef wkf_cpu_caps_struct wkf_cpu_caps_t
 

Definition at line 27 of file utilities.h.

Function Documentation

int analyze_selection_aligned (  int    n,
const int *    on,
int *    firstsel,
int *    lastsel,
int *    selected
) 
 

Definition at line 429 of file util_simd.C.

Referenced by vmdbench_analyze_selection.

int analyze_selection_aligned_dispatch (  wkf_cpu_caps_t *    cpucaps,
int    n,
const int *    on,
int *    firstsel,
int *    lastsel,
int *    selected
) 
 

Definition at line 545 of file util_simd.C.

Referenced by AtomSel::change, measure_minmax, same_double, and same_int.

float angle (  const float *   ,
const float *   
) 
 

compute the angle between two vectors a & b (0 to 180 deg).

Definition at line 395 of file utilities.C.

Referenced by GeometryAngle::calculate, calculate_angle, dodecahedron, measure_hbonds, and signed_angle.

float arcdistance (  float   ,
float   ,
float   ,
float   
) 
 

Definition at line 719 of file utilities.C.

Referenced by k_candidates.

void breakup_filename (  const char *   ,
char **   ,
char **   
) 
 

break a file name up into path + name, returning both in the specified character pointers. This creates storage for the new strings by allocating space for them.

Definition at line 158 of file utilities.C.

Referenced by Molecule::Molecule.

void clamp_color (  float *    rgb )  [inline]
 

Definition at line 291 of file utilities.h.

Referenced by cremer_pople_ring_color, hotcold_gradient, hotcold_gradient_lerp, and scale_color.

int clamp_int (  int    val,
int    min,
int    max
)  [inline]
 

clamp an integer value to the range min->max.

Definition at line 157 of file utilities.h.

Referenced by MoleculeGraphics::add_spheretube, and VolumetricData::compute_volume_gradient.

char* combine_arguments (  int   ,
const char **   ,
int   
) 
 

given an argc, argv pair, take all the arguments from the Nth one on and combine them into a single string with spaces separating words. This allocates space for the string, which must be freed by the user.

Definition at line 63 of file utilities.C.

Referenced by text_cmd_mol, and text_cmd_render.

float correction (  int    ) 
 

Definition at line 693 of file utilities.C.

Referenced by poisson_sample_on_sphere.

void create_Bspline_basis (  float    array[4][4] )  [inline]
 

define a cubic spline with a B-Spline basis.

Definition at line 349 of file utilities.h.

void create_modified_CR_spline_basis (  float    array[4][4],
float    slope
)  [inline]
 

define a cubic spline with a Catmull-Rom basis.

Definition at line 369 of file utilities.h.

Referenced by DrawMolItem::DrawMolItem.

float* cross_prod (  float *    x1,
const float *    x2,
const float *    x3
) 
 

compute the cross product, assumes that x1 memory is _different_ than both x2 and x3, and returns the pointer to x1.

Definition at line 317 of file utilities.C.

Referenced by align_plane_with_axis, angle, IsoSurface::compute, X3DDisplayDevice::cone, Vrml2DisplayDevice::cone, FileRenderer::cone_trunc, FileRenderer::cylinder, dihedral, dodecahedron, hill_reilly_ring_pucker, DispCmdCylinder::putdata, DispCmdTriMesh::putdata, DispCmdSquare::putdata, DispCmdTriangle::putdata, ring_axes, signed_angle, POV3DisplayDevice::tricolor, and vmd_DrawConic.

float dihedral (  const float *   ,
const float *   ,
const float *   ,
const float *   
) 
 

Compute the dihedral angle for the given atoms, returning a value between -180 and 180.

Definition at line 407 of file utilities.C.

Referenced by GeometryDihedral::calculate, and calculate_dihed.

float distance (  const float *   ,
const float *   
) 
 

compute the distance between two points a & b.

Definition at line 426 of file utilities.C.

Referenced by X3DDisplayDevice::cone, VrmlDisplayDevice::cone, Vrml2DisplayDevice::cone, convert_endpoints_to_matrix, VrmlDisplayDevice::cylinder, RotateTool::do_event, and trans_overlap.

float distance2 (  const float *    a,
const float *    b
)  [inline]
 

compute the squared distance between two points a & b.

Definition at line 482 of file utilities.h.

Referenced by cluster_get_rgyrd, distance, measure_rgyr, measure_rmsd, measure_rmsd_perresidue, measure_rmsf, measure_rmsf_perresidue, overlap_S12_contracted, trans_overlap, vmd_gridsearch1, vmd_gridsearch2, and vmd_gridsearch3.

double dot_prod (  const double *    v1,
const double *    v2
)  [inline]
 

Definition at line 170 of file utilities.h.

Referenced by angle, basis_change, behind_plane, QuickSurf::calc_surf, VolumetricData::cell_lengths, collinear, IsoSurface::compute, compute_pbcminmax, X3DDisplayDevice::cone, Vrml2DisplayDevice::cone, dihedral, PinchTool::do_event, hill_reilly_ring_pucker, init_from_intersection, init_from_union, measure_pbc_neighbors, orthogonal, orthonormal_basis, DisplayDevice::pick, DispCmdCylinder::putdata, ring_axes, VRPNFeedback::sendforce, VolMapCreateILS::set_probe_symmetry, signed_angle, TachyonDisplayDevice::start_clipgroup, POV3DisplayDevice::start_clipgroup, LibTachyonDisplayDevice::start_clipgroup, POV3DisplayDevice::tricolor, and vmd_volmap_ils.

float dot_prod (  const float *    v1,
const float *    v2
)  [inline]
 

compute the inner dot product.

Definition at line 166 of file utilities.h.

int find_first_selection_aligned (  int    n,
const int *    on,
int *    firstsel
) 
 

Definition at line 282 of file util_simd.C.

Referenced by analyze_selection_aligned, and analyze_selection_aligned_dispatch.

int find_last_selection_aligned (  int    n,
const int *    on,
int *    lastsel
) 
 

Definition at line 350 of file util_simd.C.

Referenced by analyze_selection_aligned, and analyze_selection_aligned_dispatch.

int k_candidates (  int   ,
int   ,
int   ,
int   ,
float   ,
float *   ,
float *   
) 
 

Definition at line 735 of file utilities.C.

Referenced by poisson_sample_on_sphere.

void make_spline_interpolation (  float    out[3],
float    w,
float    q[4][3]
)  [inline]
 

Evaluate the spline to return a point on the curve specified by the w parameter, in the range 0 to 1. XXX an improved implementation might use forward differences to find the points on the curve rather than explicitly evaluating points one at a time. Forward differences should be much faster, since it can be done with 9 additions and no multiplies, whereas this code has to do 9 multiplies as well as 9 additions for each point. The forward difference method requires setup, and some extra storage for it's position/velocity/acceleration accumulators however, so it may be an even trade-off.

Definition at line 461 of file utilities.h.

void make_spline_Q_matrix (  float    q[4][3],
float    basis[4][4],
const float *    pts
)  [inline]
 

Builds the spline matrix "Q" from the basis matrix "M" and the geometry matrix "G". The geometry matrix in this case is the pts parameter, which contains the previous, current, and next two points defining the curve. For Catmull-Rom splines the tangent at the current point is the same as the direction from the previous point to the next point.

Definition at line 394 of file utilities.h.

void make_spline_Q_matrix_noncontig (  float    q[4][3],
float    basis[4][4],
const float *    pts1,
const float *    pts2,
const float *    pts3,
const float *    pts4
)  [inline]
 

Builds the spline matrix "Q" from the basis matrix "M" and the geometry matrix "G". The geometry matrix in this case is the pts parameter, which contains the previous, current, and next two points defining the curve. For Catmull-Rom splines the tangent at the current point is the same as the direction from the previous point to the next point. This one works with non-contiguous memory layouts.

Definition at line 418 of file utilities.h.

void midpoint (  float *    a,
const float *    b,
const float *    c
)  [inline]
 

compute the midpoint a between two vectors b & c (a = (b + c)/2).

Definition at line 311 of file utilities.h.

Referenced by GeometrySpring::create_cmd_list, GeometryDihedral::create_cmd_list, GeometryBond::create_cmd_list, GeometryAngle::create_cmd_list, colvarbias_restraint_centers_moving::init, and py_set_scale.

void minmax_1fv_aligned (  const float *    f,
ptrdiff_t    n,
float *    min,
float *    max
) 
 

find min/max values for an array of floats.

Definition at line 894 of file util_simd.C.

Referenced by AtomColor::find, BaseMolecule::get_radii_minmax, and vmdbench_minmax_1fv.

void minmax_3fv_aligned (  const float *    f,
const ptrdiff_t    n3,
float *    fmin,
float *    fmax
) 
 

Definition at line 1082 of file util_simd.C.

Referenced by vmd_gridsearch_bonds, and vmdbench_minmax_3fv.

int minmax_selected_3fv_aligned (  const float *    f,
const int *    on,
const ptrdiff_t    n3,
const ptrdiff_t    firstsel,
const ptrdiff_t    lastsel,
float *    fmin,
float *    fmax
) 
 

Definition at line 1183 of file util_simd.C.

Referenced by calc_density_bounds, QuickSurf::calc_surf, and measure_minmax.

void minmaxmean_1fv_aligned (  const float *    f,
ptrdiff_t    n,
float *    fmin,
float *    fmax,
float *    fmean
) 
 

find min/max/mean values for an array of floats.

Definition at line 671 of file util_simd.C.

Referenced by vmdbench_minmaxmean_1fv.

float norm (  const float *    ) 
 

find and return the norm of a 3-vector.

Definition at line 343 of file utilities.C.

Referenced by GeometrySpring::calculate, GeometryBond::calculate, calculate_bond, AtomColor::find, icosahedron_geodesic, Symmetry::impose, VRPNFeedback::sendforce, VMDDisplayList::set_clip_normal, triangulate, colvarmodule::rvector::unit, and vmd_volmap_compare.

int poisson_sample_on_sphere (  float *   ,
int   ,
int   ,
int   
) 
 

Definition at line 785 of file utilities.C.

Referenced by vmd_measure_volinterior.

void print_xyz (  float *   ,
int   
) 
 

Definition at line 704 of file utilities.C.

Referenced by vmd_measure_volinterior.

char* str_tokenize (  const char *   ,
int *   ,
char **   
) 
 

tokenize a given string; return char ptr if ok, NULL if error.

Referenced by VMDGetOptions.

char* stringdup (  const char *    ) 
 

make a copy of a string using c++ new routine for memory alloc.

Definition at line 90 of file utilities.C.

Referenced by MainFltkMenu::act_on_command, SymbolTable::add_custom_singleword, NameList< Material * >::add_name, MoleculeGraphics::add_text, Tool::assign_rep, breakup_filename, AtomSel::change, CmdAnimWriteFile::CmdAnimWriteFile, CmdColorChange::CmdColorChange, CmdColorItem::CmdColorItem, CmdColorName::CmdColorName, CmdColorScaleMethod::CmdColorScaleMethod, CmdDisplayAxes::CmdDisplayAxes, CmdDisplayCacheMode::CmdDisplayCacheMode, CmdDisplayCueMode::CmdDisplayCueMode, CmdDisplayProj::CmdDisplayProj, CmdDisplayRenderMode::CmdDisplayRenderMode, CmdDisplayStageLocation::CmdDisplayStageLocation, CmdDisplayStereo::CmdDisplayStereo, CmdIMDConnect::CmdIMDConnect, CmdLabelAdd::CmdLabelAdd, CmdLabelTextFormat::CmdLabelTextFormat, CmdLabelTextOffset::CmdLabelTextOffset, CmdMaterialAdd::CmdMaterialAdd, CmdMaterialChange::CmdMaterialChange, CmdMaterialDelete::CmdMaterialDelete, CmdMaterialRename::CmdMaterialRename, CmdMenuExtensionAdd::CmdMenuExtensionAdd, CmdMenuExtensionRemove::CmdMenuExtensionRemove, CmdMenuShow::CmdMenuShow, CmdRender::CmdRender, CmdRenderOption::CmdRenderOption, IMDMgr::connect, DisplayDevice::DisplayDevice, VMDTkMenu::do_on, SpaceballTracker::do_start, MobileTracker::do_start, DrawMolItem::DrawMolItem, FileRenderer::FileRenderer, GeometryMol::geom_set_name, GraphLabelEvent::GraphLabelEvent, MolFilePlugin::init_read, MolFilePlugin::init_write, VMDApp::material_delete, VMDApp::material_rename, Molecule::Molecule, MoleculeList::MoleculeList, WavefrontDisplayDevice::open_file, SnapshotDisplayDevice::open_file, MayaDisplayDevice::open_file, LibTachyonDisplayDevice::open_file, FileRenderer::open_file, PickModeMolLabel::PickModeMolLabel, MolFilePlugin::read_volumetric, Molecule::record_database, Molecule::record_file, Molecule::record_remarks, VMDTkMenu::register_proc, Molecule::rename, DrawMolItem::set_drawframes, FileRenderer::set_exec_string, NameList< Material * >::set_name, MoleculeList::set_selection, SnapshotDisplayDevice::SnapshotDisplayDevice, str_tokenize, strupcmp, text_cmd_user, TrajectoryReadEvent::TrajectoryReadEvent, TclTextInterp::update_completion_list, TachyonDisplayDevice::update_exec_cmd, VMDApp::vmd_choose_file, vmd_tempfile, vmd_username, VMDFltkMenu::VMDFltkMenu, VMDMenu::VMDMenu, VMDreadStartup, VMDTempFile::VMDTempFile, VMDTkMenu::VMDTkMenu, and VolumetricData::VolumetricData.

char* stringtoupper (  char *    ) 
 

convert the given string to upper case.

Definition at line 104 of file utilities.C.

Referenced by strupcmp.

void stripslashes (  char *    str ) 
 

strip trailing '/' characters from a string.

Definition at line 115 of file utilities.C.

References n.

Referenced by vmd_tempfile, and VMDreadStartup.

int strupcmp (  const char *   ,
const char *   
) 
 

do case-insensitive string comparisons.

Definition at line 122 of file utilities.C.

References n.

Referenced by VMDApp::axes_set_location, UIText::change_interp, OSPRayRenderer::check_verbose_env, OSPRay2Renderer::check_verbose_env, ANARIRender::check_verbose_env, SpaceballTracker::do_start, get_verbose_flag, M_VRJapp::preFrame, DisplayDevice::set_cue_mode, DisplayDevice::set_projection, VMDApp::stage_set_location, text_cmd_color, text_cmd_material, text_cmd_rotate, text_cmd_scale, text_cmd_translate, VMDApp::vmd_choose_file, vmd_measure_angle, vmd_measure_bond, vmd_measure_dihed, vmd_measure_energy, vmd_measure_pbc2onc_transform, vmd_measure_pbc_neighbors, vmd_measure_symmetry, VMDGetOptions, VMDinitialize, OSPRayDisplayDevice::write_trailer, OSPRay2DisplayDevice::write_trailer, OptiXDisplayDevice::write_trailer, and ANARIDisplayDevice::write_trailer.

int strupncmp (  const char *   ,
const char *   ,
int   
) 
 

do case-insensitive string comparisons.

Definition at line 139 of file utilities.C.

Referenced by checkfileextension, VMDApp::colorscale_method_index, IdList::find, fpbc_join, fpbc_recenter, fpbc_unwrap, fpbc_wrap, obj_fastpbc, obj_graphlayout, obj_mdff_cc, obj_measure, obj_segmentation, obj_volmap, obj_voltool, replacefileextension, text_cmd_animate, text_cmd_axes, text_cmd_collab, text_cmd_color, text_cmd_display, text_cmd_gopython, text_cmd_imd, text_cmd_label, text_cmd_light, text_cmd_material, text_cmd_menu, text_cmd_mobile, text_cmd_mol, text_cmd_mouse, text_cmd_parallel, text_cmd_plugin, text_cmd_point_light, text_cmd_profile, text_cmd_render, text_cmd_rock, text_cmd_rotate, text_cmd_spaceball, text_cmd_stage, text_cmd_tool, text_cmd_user, text_cmd_videostream, text_cmd_vmdbench, vmd_measure_angle, vmd_measure_avpos, vmd_measure_bond, vmd_measure_dihed, vmd_measure_energy, vmd_measure_inertia, vmd_measure_pbc2onc_transform, vmd_measure_pbc_neighbors, vmd_measure_rmsdmat_qcp, vmd_measure_rmsdmat_qcp_ooc, vmd_measure_rmsf, vmd_measure_rmsfperresidue, vmd_measure_symmetry, vmd_measure_trans_overlap, and xinput_enable.

double time_of_day (  void    ) 
 

get the time of day from the system clock, and return it (in seconds) (This is supposedly accurate to within about 1 millisecond.

Definition at line 231 of file utilities.C.

int tri_degenerate (  const float *   ,
const float *   ,
const float *   
) 
 

determine if a triangle is degenerate or not.

Definition at line 349 of file utilities.C.

Referenced by Surf::compute.

void vec_add (  float *    a,
const float *    b,
const float *    c
)  [inline]
 

add 2nd and 3rd elements, put into 1st.

Definition at line 209 of file utilities.h.

Referenced by analyze_selection_aligned, analyze_selection_aligned_dispatch, atomselect_moveby, QuickSurf::calc_surf, GeometrySpring::calculate, FileRenderer::cone_trunc, FileRenderer::cylinder, SpringTool::do_event, TugTool::do_event, RotateTool::do_event, PinchTool::do_event, dodecahedron, Tool::dograb, draw_letter_D, measure_pbc_neighbors, moveby, py_moveby, OptiXRenderer::render_to_videostream, PickModeMoveRep::rotate, PickModeMoveMolecule::rotate, PickModeMoveFragment::rotate, PickModeMoveResidue::rotate, VRPNFeedback::sendforce, VolMapCreateILS::set_probe, PickModeMoveRep::translate, PickModeMoveMolecule::translate, PickModeMoveFragment::translate, PickModeMoveResidue::translate, PickModeMoveAtom::translate, vec_lerp, vmd_DrawConic, vmd_gaussdensity_opt, vol_com, vol_move, and vol_moveto.

void vec_copy (  double *    v1,
const double *    v2
)  [inline]
 

copy the first 3 elements from v2 to v1.

Definition at line 182 of file utilities.h.

Referenced by MoleculeGraphics::add_cone, MoleculeGraphics::add_cylinder, OSPRayRenderer::add_directional_light, OSPRay2Renderer::add_directional_light, OptiXRenderer::add_directional_light, ANARIRender::add_directional_light, MoleculeGraphics::add_line, MoleculeGraphics::add_pickpoint, MoleculeGraphics::add_point, OSPRayRenderer::add_positional_light, OSPRay2Renderer::add_positional_light, OptiXRenderer::add_positional_light, ANARIRender::add_positional_light, MoleculeGraphics::add_sphere, MoleculeGraphics::add_spheretube, MoleculeGraphics::add_text, MoleculeGraphics::add_triangle, MoleculeGraphics::add_tricolor, MoleculeGraphics::add_trinorm, assign_atoms, calc_density_bounds, QuickSurf::calc_surf, compute_pbcminmax, FileRenderer::cone_trunc, FileRenderer::cylinder, OSPRayRenderer::cylinder_array, OSPRay2Renderer::cylinder_array, OptiXRenderer::cylinder_array, ANARIRender::cylinder_array, OSPRayRenderer::cylinder_array_color, OSPRay2Renderer::cylinder_array_color, OptiXRenderer::cylinder_array_color, ANARIRender::cylinder_array_color, Displayable::Displayable, PrintTool::do_event, GrabTool::do_event, dodecahedron, DisplayDevice::get_eye_dir, DisplayDevice::get_eye_pos, DisplayDevice::get_eye_up, get_transform_to_orthonormal_cell, hotcold_gradient_lerp, icosahedron_geodesic, Symmetry::impose, init_from_identity, X3DDisplayDevice::line, Vrml2DisplayDevice::line, TachyonDisplayDevice::line, RenderManDisplayDevice::line, RayShadeDisplayDevice::line, R3dDisplayDevice::line, POV3DisplayDevice::line, MayaDisplayDevice::line, LibTachyonDisplayDevice::line, GelatoDisplayDevice::line, FileRenderer::line, ArtDisplayDevice::line, measure_pbc_neighbors, orthonormal_basis, DisplayDevice::pick, PickModeMove::pick_molecule_move, X3DDisplayDevice::point, Vrml2DisplayDevice::point, FileRenderer::point, prepare_texture_coordinates, OSPRayRenderer::render_compile_and_validate, OSPRay2Renderer::render_compile_and_validate, ANARIRender::render_compile_and_validate, OptiXRenderer::render_to_videostream, ribbon_spline, OptiXRenderer::ring_array_color, VRPNFeedback::sendforce, FileRenderer::set_backgradient, IsoSurface::set_color_voltex_rgb3fv, DisplayDevice::set_eye_dir, DisplayDevice::set_eye_pos, DisplayDevice::set_eye_up, VolMapCreateILS::set_pbc, VolMapCreateILS::set_probe_symmetry, signed_angle, FileRenderer::sphere, OSPRayRenderer::sphere_array, OSPRay2Renderer::sphere_array, OptiXRenderer::sphere_array, ANARIRender::sphere_array, OSPRayRenderer::sphere_array_color, OSPRay2Renderer::sphere_array_color, OptiXRenderer::sphere_array_color, ANARIRender::sphere_array_color, Tool::target, Vrml2DisplayDevice::text, triangulate, OSPRayDisplayDevice::tricolor, OSPRay2DisplayDevice::tricolor, OptiXDisplayDevice::tricolor, ANARIDisplayDevice::tricolor, OSPRayRenderer::tricolor_list, OSPRay2Renderer::tricolor_list, OptiXRenderer::tricolor_list, ANARIRender::tricolor_list, OSPRayRenderer::trimesh_c4n3v3, OSPRay2Renderer::trimesh_c4n3v3, OptiXRenderer::trimesh_c4n3v3, ANARIRender::trimesh_c4n3v3, OSPRayRenderer::trimesh_c4u_n3b_v3f, OSPRay2Renderer::trimesh_c4u_n3b_v3f, ANARIRender::trimesh_c4u_n3b_v3f, OSPRayRenderer::trimesh_c4u_n3f_v3f, OSPRay2Renderer::trimesh_c4u_n3f_v3f, OptiXRenderer::trimesh_c4u_n3f_v3f, ANARIRender::trimesh_c4u_n3f_v3f, OSPRayRenderer::trimesh_n3b_v3f, OSPRay2Renderer::trimesh_n3b_v3f, ANARIRender::trimesh_n3b_v3f, OSPRayRenderer::trimesh_n3f_v3f, OSPRay2Renderer::trimesh_n3f_v3f, ANARIRender::trimesh_n3f_v3f, OSPRayRenderer::tristrip, OSPRay2Renderer::tristrip, OptiXRenderer::tristrip, ANARIRender::tristrip, OptiXRenderer::update_rendering_state, vmd_cuda_calc_density, vmd_cuda_compare_sel_refmap, vmd_DrawConic, vmd_measure_symmetry, and vmd_volmap_ils.

void vec_copy (  float *    v1,
const float *    v2
)  [inline]
 

copy the first 3 elements from v2 to v1.

Definition at line 175 of file utilities.h.

void vec_incr (  float *    a,
const float *    b
)  [inline]
 

increment 1st vector by 2nd vector.

Definition at line 216 of file utilities.h.

Referenced by ring_axes.

void vec_lerp (  float *    a,
const float *    b,
const float *    c,
float    frac
)  [inline]
 

perform linear interpolation between two vectors a = b + frac*(c-b).

Definition at line 265 of file utilities.h.

References vec_add, vec_scale, and vec_sub.

Referenced by lerp_color_range, and VolumetricData::voxel_gradient_interpolate.

void vec_negate (  float *    a,
const float *    b
)  [inline]
 

a = -b.

Definition at line 237 of file utilities.h.

Referenced by FileRenderer::cone_trunc, FileRenderer::cylinder, GrabTool::do_event, dodecahedron, get_transform_to_orthonormal_cell, hexahedron, icosahedron_geodesic, measure_pbc_neighbors, octahedron, OSPRay2Renderer::render_compile_and_validate, ANARIRender::render_compile_and_validate, TachyonDisplayDevice::start_clipgroup, POV3DisplayDevice::start_clipgroup, LibTachyonDisplayDevice::start_clipgroup, and vmd_DrawConic.

float* vec_normalize (  float *    ) 
 

normalizes the 3-vector to length one and returns the pointer note that this changes the vector.

Definition at line 327 of file utilities.C.

Referenced by MoleculeGraphics::add_tricolor, MoleculeGraphics::add_trinorm, align_plane_with_axis, X3DDisplayDevice::cone, Vrml2DisplayDevice::cone, FileRenderer::cone_trunc, FileRenderer::cylinder, cylinder_full, OpenGLRenderer::do_define_light, RotateTool::do_event, dodecahedron, hill_reilly_ring_pucker, icosahedron_geodesic, Symmetry::impose, X3DDisplayDevice::line, Vrml2DisplayDevice::line, TachyonDisplayDevice::line, RenderManDisplayDevice::line, RayShadeDisplayDevice::line, R3dDisplayDevice::line, POV3DisplayDevice::line, MayaDisplayDevice::line, LibTachyonDisplayDevice::line, GelatoDisplayDevice::line, FileRenderer::line, ArtDisplayDevice::line, measure_fit, IsoSurface::normalize, orthonormal_basis, prepare_texture_coordinates, DispCmdCylinder::putdata, DispCmdTriMesh::putdata, DispCmdSquare::putdata, DispCmdTriangle::putdata, PSDisplayDevice::render, OSPRayRenderer::render_compile_and_validate, OSPRay2Renderer::render_compile_and_validate, ANARIRender::render_compile_and_validate, OptiXRenderer::render_to_videostream, OptiXRenderer::ring_array_color, ring_axes, IsoSurface::set_color_voltex_rgb3fv, VolMapCreateILS::set_probe_symmetry, signed_angle, FileRenderer::sphere, triangulate, OptiXRenderer::update_rendering_state, OpenGLRenderer::update_shader_uniforms, and vmd_DrawConic.

void vec_scale (  float *    a,
float    b,
const double *    c
)  [inline]
 

a = b*c.

Definition at line 230 of file utilities.h.

Referenced by QuickSurf::calc_surf, GeometrySpring::calculate, DisplayDevice::DisplayDevice, SpringTool::do_event, TugTool::do_event, RotateTool::do_event, PinchTool::do_event, measure_pbc_neighbors, overlap_S12_contracted, GeometrySpring::prepare, OptiXRenderer::render_to_videostream, reset_density, rotate, VRPNFeedback::sendforce, DisplayDevice::set_eye_defaults, VolMapCreateILS::set_probe, Tool::target, Tool::tug, OpenGLRenderer::update_shader_uniforms, vec_lerp, and vol_com.

void vec_scale (  float *    a,
float    b,
const float *    c
)  [inline]
 

a = b*c.

Definition at line 223 of file utilities.h.

void vec_scaled_add (  double *    a,
float    b,
const double *    c
)  [inline]
 

a += c*d.

Definition at line 251 of file utilities.h.

Referenced by compute_pbcminmax, get_transform_to_orthonormal_cell, icosahedron_geodesic, measure_pbc_neighbors, overlap_S12_contracted, VolumetricData::pad, ribbon_spline, and triangulate.

void vec_scaled_add (  float *    a,
float    b,
const float *    c
)  [inline]
 

a += c*d.

Definition at line 244 of file utilities.h.

void vec_sub (  double *    a,
const double *    b,
const double *    c
)  [inline]
 

subtract 3rd vector from 2nd and put into 1st in other words, a = b - c.

Definition at line 202 of file utilities.h.

Referenced by QuickSurf::calc_surf, GeometrySpring::calculate, GeometryBond::calculate, GeometryAngle::calculate, calculate_angle, calculate_bond, X3DDisplayDevice::cone, Vrml2DisplayDevice::cone, convert_endpoints_to_matrix, OptiXRenderer::cylinder_array, OptiXRenderer::cylinder_array_color, dihedral, SpringTool::do_event, TugTool::do_event, RotateTool::do_event, PinchTool::do_event, Tool::dograb, draw_outsides, AtomColor::find, fit, hill_reilly_ring_pucker, icosahedron_geodesic, init_from_intersection, X3DDisplayDevice::line, Vrml2DisplayDevice::line, TachyonDisplayDevice::line, RenderManDisplayDevice::line, RayShadeDisplayDevice::line, R3dDisplayDevice::line, POV3DisplayDevice::line, MayaDisplayDevice::line, LibTachyonDisplayDevice::line, GelatoDisplayDevice::line, FileRenderer::line, ArtDisplayDevice::line, measure_hbonds, measure_pbc_neighbors, overlap_S12_contracted, DisplayDevice::pick, PickModeMove::pick_molecule_move, DispCmdCylinder::putdata, DispCmdTriMesh::putdata, PickModeMoveRep::rotate, PickModeMoveMolecule::rotate, PickModeMoveFragment::rotate, PickModeMoveResidue::rotate, VRPNFeedback::sendforce, VolMapCreateILS::set_probe, triangulate, POV3DisplayDevice::tricolor, vec_lerp, vmd_gaussdensity_opt, vmd_gridsearch1, vmd_gridsearch2, vmd_gridsearch3, vmd_gridsearch_bonds, and vol_moveto.

void vec_sub (  float *    a,
const float *    b,
const float *    c
)  [inline]
 

subtract 3rd vector from 2nd and put into 1st in other words, a = b - c.

Definition at line 194 of file utilities.h.

void vec_triad (  float *    a,
const float *    b,
float    c,
const float *    d
)  [inline]
 

a = b + c*d (name taken from STREAM benchmark routine).

Definition at line 258 of file utilities.h.

Referenced by FileRenderer::cube, and orthonormal_basis.

void vec_zero (  double *    a )  [inline]
 

Definition at line 285 of file utilities.h.

Referenced by calc_density_bounds, cremer_pople_ring_color, dodecahedron, Timestep::get_transform_vectors, hotcold_gradient, hotcold_gradient_lerp, init_from_union, measure_minmax, VolMapCreateILS::set_probe, and vol_com.

void vec_zero (  float *    a )  [inline]
 

Definition at line 279 of file utilities.h.

void vectrans (  float *    npoint,
float *    mat,
double *    vec
)  [inline]
 

Definition at line 273 of file utilities.h.

References mat.

Referenced by vol_move.

int vmd_check_stdin (  void    ) 
 

check for input on stdin.

Definition at line 249 of file utilities.C.

int vmd_delete_file (  const char *    ) 
 

VMD file deletion function (portable).

Definition at line 474 of file utilities.C.

Referenced by Surf::compute, ss_from_dssp, ss_from_stride, and VMDTempFile::~VMDTempFile.

long vmd_get_avail_physmem_mb (  void    ) 
 

return the number of MB of physical memory "free" (no VM/swap counted...).

Definition at line 609 of file utilities.C.

long vmd_get_avail_physmem_percent (  void    ) 
 

return the percentage of physical memory available.

Definition at line 681 of file utilities.C.

long vmd_get_total_physmem_mb (  void    ) 
 

return the number of MB of physical memory installed in the system.

Definition at line 554 of file utilities.C.

int vmd_getuid (  void    ) 
 

return the uid of the currently logged-on user.

Definition at line 305 of file utilities.C.

void vmd_msleep (  int    ) 
 

Definition at line 493 of file utilities.C.

Referenced by VMDCollab::act_on_command, MSMSInterface::compute_from_socket, FreeVRScene::draw, CaveScene::draw, VMDTitle::prepare, IMDSimThread::reader, VideoStream::srv_send_frame, VMDApp::VMDexit, and VMDApp::VMDupdate.

long vmd_random (    ) 
 

portable random number generation, NOT thread-safe however XXX we should replace these with our own thread-safe random number generator implementation at some point.

Definition at line 512 of file utilities.C.

float vmd_random_gaussian (    ) 
 

Slow but accurate standard distribution random number generator (variance = 1).

Definition at line 530 of file utilities.C.

void vmd_sleep (  int    ) 
 

VMD process sleep functions (portable).

Definition at line 485 of file utilities.C.

Referenced by VMDCollab::connect, text_cmd_sleep, VMDApp::VMDexit, and VMDinitialize.

void vmd_srandom (  unsigned    int ) 
 

portable random number generation, NOT thread-safe however.

Definition at line 520 of file utilities.C.

Referenced by colvarproxy_vmd::colvarproxy_vmd, measure_sasa, measure_sasalist, and poisson_sample_on_sphere.

int vmd_system (  const char *    cmd ) 
 

a buffer function to system() call to be replaced by a different implementation in console-free Win32 applications.

Definition at line 504 of file utilities.C.

Referenced by Surf::compute, NanoShaperInterface::compute_from_file, MSMSInterface::compute_from_file, PlainTextInterp::evalString, FileRenderList::render, ss_from_dssp, and ss_from_stride.

char* vmd_tempfile (  const char *    ) 
 

VMD temp file (portable) given a string, return a new one with the temp dir name prepended. The returned string must be deleted.

Definition at line 430 of file utilities.C.

Referenced by Surf::compute, NanoShaperInterface::compute_from_file, MSMSInterface::compute_from_file, and text_cmd_mol.

char* vmd_username (  void    ) 
 

return the username of the currently logged-on user.

Definition at line 285 of file utilities.C.

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