FastPBC.h Source File

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 /***************************************************************************
00010  * RCS INFORMATION:
00011  *
00012  *      $RCSfile: FastPBC.h,v $
00013  *      $Author: johns $        $Locker:  $             $State: Exp $
00014  *      $Revision: 1.2 $       $Date: 2019/01/17 21:20:59 $
00015  *
00016  ***************************************************************************
00017  * DESCRIPTION:
00018  *   Code to measure atom distances, angles, dihedrals, etc.
00019  ***************************************************************************/
00020 
00021 #include "Molecule.h"
00022 #include "AtomSel.h"
00023 
00024 void fpbc_exec_join(Molecule* mol, int first, int last, int fnum, 
00025                     int *compoundmap, int sellen, int* indexlist);
00026 
00027 void fpbc_exec_join_cpu(Molecule* mol, int first, int last, int fnum, 
00028                         int *compoundmap, int sellen, int* indexlist);
00029 
00030 void fpbc_exec_wrapcompound(Molecule* mol, int first, int last, int fnum, 
00031                             int *compoundmap, int sellen, 
00032                             int* indexlist, float* weights, 
00033                             AtomSel* csel, float* center, float * massarr);
00034 
00035 void fpbc_exec_wrapcompound_cpu(Molecule* mol, int first, int last, int fnum, 
00036                                 int *compoundmap, int sellen, 
00037                                 int* indexlist, float* weights, 
00038                                 AtomSel* csel, float* center, float * massarr);
00039 
00040 void fpbc_exec_wrapatomic(Molecule* mol, int first, int last, 
00041                           int sellen, int* indexlist, float* weights, 
00042                           AtomSel* csel, float* center);
00043 
00044 void fpbc_exec_wrapatomic_cpu(Molecule* mol, int first, int last, int sellen, 
00045                               int* indexlist, float* weights, 
00046                               AtomSel* csel, float* center);
00047 
00048 void fpbc_exec_unwrap(Molecule* mol, int first, int last, 
00049                       int sellen, int* indexlist);
00050 
00051 void fpbc_exec_unwrap_cpu(Molecule* mol, int first, int last, 
00052                           int sellen, int* indexlist);
00053 
00054 void fpbc_exec_recenter_cpu(Molecule* mol, int first, int last, 
00055                             int csellen, int* cindexlist, int fnum, 
00056                             int *compoundmap, int sellen, 
00057                             int* indexlist, float* weights, 
00058                             AtomSel* csel, float* massarr);
00059 
00060 void fpbc_exec_recenter(Molecule* mol, int first, int last, 
00061                         int csellen, int* cindexlist, 
00062                         int fnum, int *compoundmap, int sellen, 
00063                         int *indexlist, float* weights, 
00064                         AtomSel* csel, float* massarr);