/*
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- * 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.
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+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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*/
+#ifndef GMX_LEGACYHEADERS_TYPES_GROUP_H
+#define GMX_LEGACYHEADERS_TYPES_GROUP_H
-
-#include "simple.h"
+#include "gromacs/legacyheaders/types/simple.h"
#ifdef __cplusplus
extern "C" {
#endif
-
+
typedef struct {
- real Th; /* Temperature at half step */
- real T; /* Temperature at full step */
- tensor ekinh; /* Kinetic energy at half step */
- tensor ekinh_old; /* Kinetic energy at old half step */
- tensor ekinf; /* Kinetic energy at full step */
- real lambda; /* Berendsen coupling lambda */
- double ekinscalef_nhc;/* Scaling factor for NHC- full step */
- double ekinscaleh_nhc;/* Scaling factor for NHC- half step */
- double vscale_nhc; /* Scaling factor for NHC- velocity */
+ real Th; /* Temperature at half step */
+ real T; /* Temperature at full step */
+ tensor ekinh; /* Kinetic energy at half step */
+ tensor ekinh_old; /* Kinetic energy at old half step */
+ tensor ekinf; /* Kinetic energy at full step */
+ real lambda; /* Berendsen coupling lambda */
+ double ekinscalef_nhc; /* Scaling factor for NHC- full step */
+ double ekinscaleh_nhc; /* Scaling factor for NHC- half step */
+ double vscale_nhc; /* Scaling factor for NHC- velocity */
} t_grp_tcstat;
typedef struct {
- int nat; /* Number of atoms in this group */
- rvec u; /* Mean velocities of home particles */
- rvec uold; /* Previous mean velocities of home particles */
- double mA; /* Mass for topology A */
- double mB; /* Mass for topology B */
+ int nat; /* Number of atoms in this group */
+ rvec u; /* Mean velocities of home particles */
+ rvec uold; /* Previous mean velocities of home particles */
+ double mA; /* Mass for topology A */
+ double mB; /* Mass for topology B */
} t_grp_acc;
typedef struct {
- real cos_accel; /* The acceleration for the cosine profile */
- real mvcos; /* The cos momenta of home particles */
- real vcos; /* The velocity of the cosine profile */
+ real cos_accel; /* The acceleration for the cosine profile */
+ real mvcos; /* The cos momenta of home particles */
+ real vcos; /* The velocity of the cosine profile */
} t_cos_acc;
typedef struct {
- gmx_bool bNEMD;
- int ngtc; /* The number of T-coupling groups */
- t_grp_tcstat *tcstat; /* T-coupling data */
- tensor **ekin_work_alloc; /* Allocated locations of ekin_work */
- tensor **ekin_work; /* Work arrays for tcstat per thread */
- int ngacc; /* The number of acceleration groups */
- t_grp_acc *grpstat; /* Acceleration data */
- tensor ekin; /* overall kinetic energy */
- tensor ekinh; /* overall 1/2 step kinetic energy */
- real dekindl; /* dEkin/dlambda at half step */
- real dekindl_old; /* dEkin/dlambda at old half step */
- t_cos_acc cosacc; /* Cosine acceleration data */
+ gmx_bool bNEMD;
+ int ngtc; /* The number of T-coupling groups */
+ t_grp_tcstat *tcstat; /* T-coupling data */
+ tensor **ekin_work_alloc; /* Allocated locations for *_work members */
+ tensor **ekin_work; /* Work arrays for tcstat per thread */
+ real **dekindl_work; /* Work location for dekindl per thread */
+ int ngacc; /* The number of acceleration groups */
+ t_grp_acc *grpstat; /* Acceleration data */
+ tensor ekin; /* overall kinetic energy */
+ tensor ekinh; /* overall 1/2 step kinetic energy */
+ real dekindl; /* dEkin/dlambda at half step */
+ real dekindl_old; /* dEkin/dlambda at old half step */
+ t_cos_acc cosacc; /* Cosine acceleration data */
} gmx_ekindata_t;
-#define GID(igid,jgid,gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
+#define GID(igid, jgid, gnr) ((igid < jgid) ? (igid*gnr+jgid) : (jgid*gnr+igid))
#ifdef __cplusplus
}
#endif
+#endif
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