FastPBC.h

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年01月17日 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);