include/partdec.h

   1 /*
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _partdec_h
  37 #define _partdec_h
  38
  39 #include "vsite.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45
  46 #define GMX_LEFT     0          /* channel to the left processor  */
  47 #define GMX_RIGHT    1          /* channel to the right processor */
  48
  49 /* These are the good old ring communication routines */
  50
  51 void gmx_tx(const t_commrec *cr,int dir,void *buf,int bufsize);
  52      /*
  53       * Asynchronously sends bufsize bytes from the buffer pointed to by buf
  54       * over the communication channel, identified by chan. The buffer becomes
  55       * available after a successful call of gmx_tx_wait(dir).
  56       */
  57
  58 void gmx_tx_wait(const t_commrec *cr, int dir);
  59      /*
  60       * Waits until the asynchronous send operation associated with chan has
  61       * succeeded. This makes the buffer of the send operation available to
  62       * the sending process.
  63       */
  64
  65 void gmx_rx(const t_commrec *cr,int dir,void *buf,int bufsize);
  66      /*
  67       * Asynchronously receives bufsize bytes in the buffer pointed to by buf
  68       * from communication channel identified by chan. The buffer becomes
  69       * available after a successful call of gmx_rx_wait(chan).
  70       */
  71
  72 void gmx_rx_wait(const t_commrec *cr, int dir);
  73      /*
  74       * Waits until the asynchronous receive operation, associated with chan,
  75       * has succeeded. This makes the buffer of the receive operation
  76       * available to the receiving process.
  77       */
  78
  79 void gmx_left_right(int nnodes,int nodeid,
  80                            int *left,int *right);
  81 /* Get left and right proc id. */
  82
  83 void gmx_tx_rx(const t_commrec *cr,
  84                       int send_dir,void *send_buf,int send_bufsize,
  85                       int recv_dir,void *recv_buf,int recv_bufsize);
  86 /* Communicate simultaneously left and right */
  87
  88 void gmx_tx_rx_real(const t_commrec *cr,
  89                            int send_dir,real *send_buf,int send_bufsize,
  90                            int recv_dir,real *recv_buf,int recv_bufsize);
  91 /* Communicate simultaneously left and right, reals only */
  92
  93 void gmx_wait(const t_commrec *cr, int dir_send, int dir_recv);
  94 /* Wait for communication to finish */
  95
  96 void pd_move_f(const t_commrec *cr,rvec f[],t_nrnb *nrnb);
  97 /* Sum the forces over the nodes */
  98
  99 int *pd_cgindex(const t_commrec *cr);
 100
 101 int *pd_index(const t_commrec *cr);
 102
 103 int pd_shift(const t_commrec *cr);
 104
 105 int pd_bshift(const t_commrec *cr);
 106
 107 void pd_cg_range(const t_commrec *cr,int *cg0,int *cg1);
 108 /* Get the range for the home charge groups */
 109
 110 void pd_at_range(const t_commrec *cr,int *at0,int *at1);
 111 /* Get the range for the home particles */
 112
 113 gmx_localtop_t *split_system(FILE *log,
 114                                     gmx_mtop_t *mtop,t_inputrec *inputrec,
 115                                     t_commrec *cr);
 116 /* Split the system over N processors. */
 117
 118 gmx_bool setup_parallel_vsites(t_idef *idef,t_commrec *cr,
 119                                   t_comm_vsites *vsitecomm);
 120
 121 t_state *partdec_init_local_state(t_commrec *cr,t_state *state_global);
 122 /* Generate a local state struct from the global one */
 123
 124 void
 125 pd_get_constraint_range(gmx_partdec_p_t pd,int *start,int *natoms);
 126
 127
 128 int *
 129 pd_constraints_nlocalatoms(gmx_partdec_p_t pd);
 130
 131 /* Move x0 and also x1 if x1!=NULL */
 132 void
 133 pd_move_x_constraints(t_commrec *  cr,
 134                                           rvec *       x0,
 135                                           rvec *       x1);
 136
 137 #ifdef __cplusplus
 138 }
 139 #endif
 140
 141 #endif