Moved random number generator code to separate dir.

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / gen_maxwell_velocities.h

diff --git a/src/gromacs/legacyheaders/random.h b/src/gromacs/gmxpreprocess/gen_maxwell_velocities.h
similarity index 74%
rename from src/gromacs/legacyheaders/random.h
rename to src/gromacs/gmxpreprocess/gen_maxwell_velocities.h
index 7ebe45a40263cc29e81a7ba5dd4e19f2fd171234..9752ca71ce65c42597b70a1b9240a707cb0c9766 100644 (file)
--- a/src/gromacs/legacyheaders/random.h
+++ b/src/gromacs/gmxpreprocess/gen_maxwell_velocities.h
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -35,8 +35,8 @@
  * the research papers on the package. Check out http://www.gromacs.org.
  */
 
-#ifndef _random_h
-#define _random_h
+#ifndef GMX_MAXWELL_VELOCITIES
+#define GMX_MAXWELL_VELOCITIES
 
 #include "typedefs.h"
 
@@ -44,28 +44,30 @@
 extern "C" {
 #endif
 
-int make_seed(void);
-/* Make a random seed: (time+getpid) % 1000000 */
-
-real rando(int *seed);
-/* Generate a random number 0 <= r < 1. seed is the (address of) the
- * random seed variable.
+/*! \brief
+ * Generate Maxwellian velocities.
+ *
+ * \param[in] tempi Temperature to generate around
+ * \param[in] seed  Random number generator seed
+ * \param[in] mtop  Molecular Topology
+ * \param[out] v    Velocities
  */
-
-void maxwell_speed(real tempi, int seed,
+void maxwell_speed(real tempi, unsigned int seed,
                    gmx_mtop_t *mtop, rvec v[]);
-/* Generate velocites according to a maxwellian distribution */
 
-real calc_cm(int natoms, real mass[], rvec x[], rvec v[],
-             rvec xcm, rvec vcm, rvec acm, matrix L);
-/* Calculate the c.o.m. position, velocity, acceleration and the
- * moment of Inertia. Returns the total mass.
+/*! \brief
+ * Remove the center of mass motion in a set of coordinates.
+ *
+ * \param[out] log  File for printing debug information
+ * \param[in]  natoms Number of atoms
+ * \param[in]  mass   Atomic masses
+ * \param[in]  x      Coordinates
+ * \param[out] v      Velocities
  */
-
 void stop_cm(FILE *log, int natoms, real mass[], rvec x[], rvec v[]);
 
 #ifdef __cplusplus
 }
 #endif
 
-#endif  /* _random_h */
+#endif