include/orires.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
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   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.
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  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 #ifdef HAVE_CONFIG_H
  40 #include <config.h>
  41 #endif
  42
  43 #ifdef __cplusplus
  44 extern "C" {
  45 #endif
  46
  47 #include "sysstuff.h"
  48 #include "typedefs.h"
  49
  50 extern void init_orires(FILE *fplog,const gmx_mtop_t *mtop,
  51                         rvec x[],
  52                         const t_inputrec *ir,
  53                         const gmx_multisim_t *ms,t_oriresdata *od,
  54                         t_state *state);
  55 /* Initializes all the orientation restraint stuff in *od */
  56
  57 extern real calc_orires_dev(const gmx_multisim_t *ms,
  58                             int nfa,const t_iatom fa[],const t_iparams ip[],
  59                             const t_mdatoms *md,const rvec x[],
  60                             const t_pbc *pbc,t_fcdata *fcd,history_t *hist);
  61 /*
  62  * Calculates the time averaged D matrices, the S matrix for each experiment.
  63  * Returns the weighted RMS deviation of the orientation restraints.
  64  */
  65
  66 extern void diagonalize_orires_tensors(t_oriresdata *od);
  67 /*
  68  * Diagonalizes the order tensor(s) of the orienation restraints.
  69  * For each experiment eig containts first 3 eigenvalues and then
  70  * the 3 eigenvectors. The eigenvalues are ordered on magnitude.
  71  */
  72
  73 extern void print_orires_log(FILE *log,t_oriresdata *od);
  74 /* Print order parameter, eigenvalues and eigenvectors to the log file */
  75
  76 extern t_ifunc orires;
  77 /* Does only the orientation restraint force calculation */
  78
  79 extern void update_orires_history(t_fcdata *fcd,history_t *hist);
  80 /* Copy the new time averages that have been calculated in calc_orires_dev */
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86 #endif  /* _orires_h */