include/mshift.h

   1 /*
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   9  *                        VERSION 3.2.0
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  35
  36 #ifndef _mshift_h
  37 #define _mshift_h
  38
  39 #include "typedefs.h"
  40
  41 #ifdef __cplusplus
  42 extern "C" {
  43 #endif
  44
  45 t_graph *mk_graph(FILE *fplog,
  46                          t_idef *idef,int at_start,int at_end,
  47                          gmx_bool bShakeOnly,gmx_bool bSettle);
  48 /* Build a graph from an idef description. The graph can be used
  49  * to generate mol-shift indices.
  50  * If bShakeOnly, only the connections in the shake list are used.
  51  * If bSettle && bShakeOnly the settles are used too.
  52  */
  53
  54 void mk_graph_ilist(FILE *fplog,
  55                            t_ilist *ilist,int at_start,int at_end,
  56                            gmx_bool bShakeOnly,gmx_bool bSettle,
  57                            t_graph *g);
  58 /* As mk_graph, but takes t_ilist iso t_idef and does not allocate g */
  59
  60
  61 void done_graph(t_graph *g);
  62 /* Free the memory in g */
  63
  64 void p_graph(FILE *log,const char *title,t_graph *g);
  65 /* Print a graph to log */
  66
  67 void mk_mshift(FILE *log,t_graph *g,int ePBC,matrix box,rvec x[]);
  68 /* Calculate the mshift codes, based on the connection graph in g. */
  69
  70 void shift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  71 /* Add the shift vector to x, and store in x_s (may be same array as x) */
  72
  73 void shift_self(t_graph *g,matrix box,rvec x[]);
  74 /* Id. but in place */
  75
  76 void unshift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  77 /* Subtract the shift vector from x_s, and store in x (may be same array) */
  78
  79 void unshift_self(t_graph *g,matrix box,rvec x[]);
  80 /* Id, but in place */
  81
  82 #ifdef __cplusplus
  83 }
  84 #endif
  85
  86 #endif  /* _mshift_h */