include/mshift.h

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  36
  37 #ifndef _mshift_h
  38 #define _mshift_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44 #include "typedefs.h"
  45
  46
  47 extern t_graph *mk_graph(t_idef *idef,int natoms,bool bShakeOnly,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 extern void done_graph(t_graph *g);
  54 /* Free the memory in g */
  55
  56 extern void p_graph(FILE *log,char *title,t_graph *g);
  57 /* Print a graph to log */
  58
  59 extern void mk_mshift(FILE *log,t_graph *g,matrix box,rvec x[]);
  60 /* Calculate the mshift codes, based on the connection graph in g. */
  61
  62 extern void shift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  63 /* Add the shift vector to x, and store in x_s (may be same array as x) */
  64
  65 extern void shift_self(t_graph *g,matrix box,rvec x[]);
  66 /* Id. but in place */
  67
  68 extern void unshift_x(t_graph *g,matrix box,rvec x[],rvec x_s[]);
  69 /* Subtract the shift vector from x_s, and store in x (may be same array) */
  70
  71 extern void unshift_self(t_graph *g,matrix box,rvec x[]);
  72 /* Id, but in place */
  73
  74 #endif  /* _mshift_h */