4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
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17 * modify it under the terms of the GNU General Public License
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19 * of the License, or (at your option) any later version.
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34 * Good ROcking Metal Altar for Chronical Sinners
41 bool bEdsam; /* Do ED sampling? */
42 char *edinam; /* name of ED sampling input file */
43 char *edonam; /* output */
47 int neig; /* nr of eigenvectors */
48 int *ieig; /* index nrs of eigenvectors */
49 real *stpsz; /* stepsizes (per eigenvector) */
50 rvec **vec; /* eigenvector components */
51 real *xproj; /* instantaneous x projections */
52 real *vproj; /* instantaneous v projections */
53 real *fproj; /* instantaneous f projections */
54 real *refproj; /* starting or target projecions */
55 real radius; /* instantaneous radius */
59 t_eigvec mon; /* only monitored, no constraints */
60 t_eigvec linfix; /* fixed linear constraints */
61 t_eigvec linacc; /* acceptance linear constraints */
62 t_eigvec radfix; /* fixed radial constraints (exp) */
63 t_eigvec radacc; /* acceptance radial constraints (exp) */
64 t_eigvec radcon; /* acceptance rad. contraction constr. */
68 int nr; /* Nr. of atoms */
69 int *anrs; /* Index numbers */
70 rvec *x; /* Positions */
71 matrix box; /* Box lenghts */
76 int nini; /* Total Nr of atoms */
77 int npro; /* Nr of protein atoms */
78 int ned; /* Nr of atoms in essdyn */
79 bool selmas; /* true if trans fit with cm */
80 int outfrq; /* freq (in steps) of writing output */
81 int logfrq; /* freq (in steps) of writing to log */
82 int maxedsteps; /* max nr of steps per cycle */
83 t_edx sref; /* reference positions */
84 t_edx sav; /* average positions */
85 t_edvecs vecs; /* eigenvectors */
86 real slope; /* minimal slope in acceptance radexp */
87 t_edx star; /* target positions */
88 t_edx sori; /* origin positions */
89 int nmass; /* Nr of masses */
90 int *masnrs; /* index nrs for atoms with masses */
91 real *mass; /* atomic masses */
92 real tmass; /* total mass */
93 int nfit; /* Number of atoms to use for rot fit */
94 int *fitnrs; /* index nrs of atoms to use for rot fit*/
95 FILE *edo; /* output file */