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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48 #define XX 0 /* Defines for indexing in */
49 #define YY 1 /* vectors */
51 #define DIM 3 /* Dimension of vectors */
52 #define XXXX 0 /* defines to index matrices */
61 /* Max number of nodes */
65 /* typedef int bool; */
69 typedef int atom_id; /* To indicate an atoms id */
70 #define NO_ATID (atom_id)(~0) /* Use this to indicate invalid atid */
74 #define GMX_MPI_REAL MPI_DOUBLE
75 #define GMX_REAL_EPS 2.2e-16
78 #define GMX_MPI_REAL MPI_FLOAT
79 #define GMX_REAL_EPS 1.2e-07
82 #ifndef VECTORIZATION_BUFLENGTH
83 #define VECTORIZATION_BUFLENGTH 1000
84 /* The total memory size of the vectorization buffers will
85 * be 5*sizeof(real)*VECTORIZATION_BUFLENGTH
88 typedef real rvec[DIM];
90 typedef real matrix[DIM][DIM];
92 typedef real tensor[DIM][DIM];
94 typedef int ivec[DIM];
96 typedef int imatrix[DIM][DIM];