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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1651 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2008-03-20 14:53:21 +00:00
parent 848aece2b4
commit ebe2ee9bac
28 changed files with 833 additions and 99 deletions
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9
src/compute.h
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@ -45,8 +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
int tempbias; // 0/1 if Compute temp includes
// self or extra bias via compute_modify
char *id_bias; // ID of extra Compute temp that adds bias
char *id_pre; // ID of pre-compute the Compute may store
@ -77,7 +78,9 @@ class Compute : protected Pointers {
virtual void unpack_reverse_comm(int, int *, double *) {}
virtual void remove_bias(int, double *) {}
void restore_bias(double *);
virtual void remove_bias_all() {}
virtual void restore_bias(double *) {}
virtual void restore_bias_all() {}
void addstep(int);
int matchstep(int);