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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1591 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-11 17:15:30 +00:00
parent 07c6376bcf
commit d0e374e4c3
27 changed files with 412 additions and 206 deletions
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6
src/compute.h
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@ -45,6 +45,9 @@ class Compute : protected Pointers {
int peflag; // 1 if Compute calculates PE (uses Force energies)
int peatomflag; // 1 if Compute calculates per-atom PE
int tempbias; // 0/1 if has bias routines for isolating thermal temp
double vbias[3]; // stored velocity bias for one atom
char *id_pre; // ID of pre-compute the Compute may store
int timeflag; // 1 if Compute stores list of timesteps it's called on
@ -73,6 +76,9 @@ class Compute : protected Pointers {
virtual int pack_reverse_comm(int, int, double *) {return 0;}
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual void remove_bias(int, double *) {}
void restore_bias(double *);
void addstep(int);
int matchstep(int);