Added documentation about proper use of pdb2gmx -ter.
[gromacs/rigid-bodies.git] / include / domdec_network.h
blob3f8506cb4e2dbe08de42a4fbfe03a839cfbf90e0
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19 #ifndef _domdec_network_h
20 #define _domdec_network_h
22 #include "typedefs.h"
24 #ifdef GMX_LIB_MPI
25 #include <mpi.h>
26 #endif
27 #ifdef GMX_THREADS
28 #include "tmpi.h"
29 #endif
31 #ifdef __cplusplus
32 extern "C" {
33 #endif
35 enum {
36 dddirForward,dddirBackward
39 /* Move integers in the comm. region one cell along the domain decomposition
40 * in the dimension indexed by ddimind
41 * forward (direction=dddirFoward) or backward (direction=dddirBackward).
43 void
44 dd_sendrecv_int(const gmx_domdec_t *dd,
45 int ddimind,int direction,
46 int *buf_s,int n_s,
47 int *buf_r,int n_r);
49 /* Move reals in the comm. region one cell along the domain decomposition
50 * in the dimension indexed by ddimind
51 * forward (direction=dddirFoward) or backward (direction=dddirBackward).
53 void
54 dd_sendrecv_real(const gmx_domdec_t *dd,
55 int ddimind,int direction,
56 real *buf_s,int n_s,
57 real *buf_r,int n_r);
59 /* Move revc's in the comm. region one cell along the domain decomposition
60 * in dimension indexed by ddimind
61 * forward (direction=dddirFoward) or backward (direction=dddirBackward).
63 void
64 dd_sendrecv_rvec(const gmx_domdec_t *dd,
65 int ddimind,int direction,
66 rvec *buf_s,int n_s,
67 rvec *buf_r,int n_r);
70 /* Move revc's in the comm. region one cell along the domain decomposition
71 * in dimension indexed by ddimind
72 * simultaneously in the forward and backward directions.
74 void
75 dd_sendrecv2_rvec(const gmx_domdec_t *dd,
76 int ddimind,
77 rvec *buf_s_fw,int n_s_fw,
78 rvec *buf_r_fw,int n_r_fw,
79 rvec *buf_s_bw,int n_s_bw,
80 rvec *buf_r_bw,int n_r_bw);
83 /* The functions below perform the same operations as the MPI functions
84 * with the same name appendices, but over the domain decomposition
85 * nodes only.
86 * The DD master node is the master for these operations.
89 void
90 dd_bcast(gmx_domdec_t *dd,int nbytes,void *data);
92 /* Copies src to dest on the master node and then broadcasts */
93 void
94 dd_bcastc(gmx_domdec_t *dd,int nbytes,void *src,void *dest);
96 void
97 dd_scatter(gmx_domdec_t *dd,int nbytes,void *src,void *dest);
99 void
100 dd_gather(gmx_domdec_t *dd,int nbytes,void *src,void *dest);
102 /* If rcount==0, rbuf is allowed to be NULL */
103 void
104 dd_scatterv(gmx_domdec_t *dd,
105 int *scounts,int *disps,void *sbuf,
106 int rcount,void *rbuf);
108 /* If scount==0, sbuf is allowed to be NULL */
109 void
110 dd_gatherv(gmx_domdec_t *dd,
111 int scount,void *sbuf,
112 int *rcounts,int *disps,void *rbuf);
114 #ifdef __cplusplus
116 #endif
118 #endif /* _domdec_network_h */