4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
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35 bool bEdsam; /* Do ED sampling? */
36 char *edinam; /* name of ED sampling input file */
37 char *edonam; /* output */
41 int neig; /* nr of eigenvectors */
42 int *ieig; /* index nrs of eigenvectors */
43 real *stpsz; /* stepsizes (per eigenvector) */
44 rvec **vec; /* eigenvector components */
45 real *xproj; /* instantaneous x projections */
46 real *vproj; /* instantaneous v projections */
47 real *fproj; /* instantaneous f projections */
48 real *refproj; /* starting or target projecions */
49 real radius; /* instantaneous radius */
53 t_eigvec mon; /* only monitored, no constraints */
54 t_eigvec linfix; /* fixed linear constraints */
55 t_eigvec linacc; /* acceptance linear constraints */
56 t_eigvec radfix; /* fixed radial constraints (exp) */
57 t_eigvec radacc; /* acceptance radial constraints (exp) */
58 t_eigvec radcon; /* acceptance rad. contraction constr. */
62 int nr; /* Nr. of atoms */
63 int *anrs; /* Index numbers */
64 rvec *x; /* Positions */
65 matrix box; /* Box lenghts */
70 int nini; /* Total Nr of atoms */
71 int npro; /* Nr of protein atoms */
72 int ned; /* Nr of atoms in essdyn */
73 bool selmas; /* true if trans fit with cm */
74 int outfrq; /* freq (in steps) of writing output */
75 int logfrq; /* freq (in steps) of writing to log */
76 int maxedsteps; /* max nr of steps per cycle */
77 t_edx sref; /* reference positions */
78 t_edx sav; /* average positions */
79 t_edvecs vecs; /* eigenvectors */
80 real slope; /* minimal slope in acceptance radexp */
81 t_edx star; /* target positions */
82 t_edx sori; /* origin positions */
83 int nmass; /* Nr of masses */
84 int *masnrs; /* index nrs for atoms with masses */
85 real *mass; /* atomic masses */
86 real tmass; /* total mass */
87 int nfit; /* Number of atoms to use for rot fit */
88 int *fitnrs; /* index nrs of atoms to use for rot fit*/
89 FILE *edo; /* output file */