00001 /*************************************************************************** 00002 *cr 00003 *cr (C) Copyright 1995-2019 The Board of Trustees of the 00004 *cr University of Illinois 00005 *cr All Rights Reserved 00006 *cr 00007 ***************************************************************************/ 00008 /*************************************************************************** 00009 * RCS INFORMATION: 00010 * 00011 * $RCSfile: CUDAMDFF.h,v $ 00012 * $Author: johns $ $Locker: $ $State: Exp $ 00013 * $Revision: 1.6 $ $Date: 2020/02/26 20:18:17 $ 00014 * 00015 ***************************************************************************/ 00028 // 00029 // Compute a simulated density map for a given atom selection and 00030 // reference density map. 00031 // 00032 int vmd_cuda_calc_density(const AtomSel *sel, MoleculeList *mlist, 00033 int quality, float radscale, float gridspacing, 00034 VolumetricData ** synthvol, 00035 const VolumetricData * refmap, 00036 VolumetricData ** diffvol, 00037 int verbose); 00038 00039 // 00040 // Fast single-pass algorithm for computing a synthetic density map 00041 // for a given atom selection and reference map, and compute the 00042 // cross correlation, optionally saving a spatially localized 00043 // cross correlation map, difference map, and simulated density map. 00044 // 00045 int vmd_cuda_compare_sel_refmap(const AtomSel *sel, MoleculeList *mlist, 00046 int quality, float radscale, float gridspacing, 00047 const VolumetricData * refmap, 00048 VolumetricData **synthvol, 00049 VolumetricData **diffvol, 00050 VolumetricData **spatialccvol, 00051 float *CC, float ccthreshdensity, 00052 int verbose); 00053
1.2.14 written by Dimitri van Heesch,
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