/*
- *
- * This source code is part of
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- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
+ * This file is part of the GROMACS molecular simulation package.
+ *
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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+ * Copyright (c) 2001-2004, The GROMACS development team.
+ * 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
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*/
#ifndef _vcm_h
#define _vcm_h
-#include "sysstuff.h"
-#include "typedefs.h"
+#include <stdio.h>
+
+#include "gromacs/legacyheaders/types/inputrec.h"
+#include "gromacs/legacyheaders/types/mdatom.h"
+#include "gromacs/math/vectypes.h"
+#include "gromacs/utility/basedefinitions.h"
+#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
+struct gmx_groups_t;
typedef struct {
- int nr; /* Number of groups */
- int mode; /* One of the enums above */
- gmx_bool ndim; /* The number of dimensions for corr. */
- real *group_ndf; /* Number of degrees of freedom */
- rvec *group_p; /* Linear momentum per group */
- rvec *group_v; /* Linear velocity per group */
- rvec *group_x; /* Center of mass per group */
- rvec *group_j; /* Angular momentum per group */
- rvec *group_w; /* Angular velocity (omega) */
- tensor *group_i; /* Moment of inertia per group */
- real *group_mass; /* Mass per group */
- char **group_name; /* These two are copies to pointers in */
+ int nr; /* Number of groups */
+ int mode; /* One of the enums above */
+ gmx_bool ndim; /* The number of dimensions for corr. */
+ real *group_ndf; /* Number of degrees of freedom */
+ rvec *group_p; /* Linear momentum per group */
+ rvec *group_v; /* Linear velocity per group */
+ rvec *group_x; /* Center of mass per group */
+ rvec *group_j; /* Angular momentum per group */
+ rvec *group_w; /* Angular velocity (omega) */
+ tensor *group_i; /* Moment of inertia per group */
+ real *group_mass; /* Mass per group */
+ char **group_name; /* These two are copies to pointers in */
} t_vcm;
-t_vcm *init_vcm(FILE *fp,gmx_groups_t *groups,t_inputrec *ir);
+t_vcm *init_vcm(FILE *fp, struct gmx_groups_t *groups, t_inputrec *ir);
/* Do a per group center of mass things */
-void calc_vcm_grp(FILE *fp,int start,int homenr,t_mdatoms *md,
- rvec x[],rvec v[],t_vcm *vcm);
+void calc_vcm_grp(int start, int homenr, t_mdatoms *md,
+ rvec x[], rvec v[], t_vcm *vcm);
-void do_stopcm_grp(FILE *fp,int start,int homenr,
- unsigned short *group_id,
- rvec x[],rvec v[],t_vcm *vcm);
+void do_stopcm_grp(int start, int homenr,
+ unsigned short *group_id,
+ rvec x[], rvec v[], t_vcm *vcm);
-void check_cm_grp(FILE *fp,t_vcm *vcm,t_inputrec *ir,real Temp_Max);
+void check_cm_grp(FILE *fp, t_vcm *vcm, t_inputrec *ir, real Temp_Max);
#ifdef __cplusplus
}
#endif
-
+
#endif /* _vcm_h */
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff