include/orires.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
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   6  *
   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
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  35
  36 #ifndef _orires_h
  37 #define _orires_h
  38
  39 #include "sysstuff.h"
  40 #include "typedefs.h"
  41
  42 #ifdef __cplusplus
  43     extern "C" {
  44 #endif
  45
  46 void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
  47                         rvec x[],
  48                         const t_inputrec *ir,
  49                         const gmx_multisim_t *ms,t_oriresdata *od,
  50                         t_state *state);
  51 /* Initializes all the orientation restraint stuff in *od */
  52
  53 real calc_orires_dev(const gmx_multisim_t *ms,
  54                             int nfa,const t_iatom fa[],const t_iparams ip[],
  55                             const t_mdatoms *md,const rvec x[],
  56                             const t_pbc *pbc,t_fcdata *fcd,history_t *hist);
  57 /*
  58  * Calculates the time averaged D matrices, the S matrix for each experiment.
  59  * Returns the weighted RMS deviation of the orientation restraints.
  60  */
  61
  62 void diagonalize_orires_tensors(t_oriresdata *od);
  63 /*
  64  * Diagonalizes the order tensor(s) of the orienation restraints.
  65  * For each experiment eig containts first 3 eigenvalues and then
  66  * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
  67  */
  68
  69 void print_orires_log(FILE *log,t_oriresdata *od);
  70 /* Print order parameter, eigenvalues and eigenvectors to the log file */
  71
  72 t_ifunc orires;
  73 /* Does only the orientation restraint force calculation */
  74
  75 void update_orires_history(t_fcdata *fcd,history_t *hist);
  76 /* Copy the new time averages that have been calculated in calc_orires_dev */
  77
  78 #ifdef __cplusplus
  79 }
  80 #endif
  81
  82 #endif  /* _orires_h */