forked from lijiext/lammps
support dynamic groups with run style respa
(cherry picked from commit b7baa1680d
)
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parent
5b2becd09b
commit
f6c77c3aba
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@ -21,6 +21,7 @@
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#include "domain.h"
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#include "region.h"
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#include "modify.h"
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#include "respa.h"
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#include "input.h"
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#include "variable.h"
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#include "memory.h"
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@ -95,6 +96,7 @@ int FixGroup::setmask()
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{
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int mask = 0;
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mask |= POST_INTEGRATE;
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mask |= POST_INTEGRATE_RESPA;
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return mask;
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}
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@ -108,6 +110,9 @@ void FixGroup::init()
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if (group->dynamic[igroup])
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error->all(FLERR,"Group dynamic parent group cannot be dynamic");
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if (strstr(update->integrate_style,"respa"))
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nlevels_respa = ((Respa *) update->integrate)->nlevels;
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// set current indices for region and variable
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if (regionflag) {
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@ -169,6 +174,13 @@ void FixGroup::post_integrate()
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/* ---------------------------------------------------------------------- */
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void FixGroup::post_integrate_respa(int ilevel, int iloop)
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{
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if (ilevel == nlevels_respa-1) post_integrate();
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}
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/* ---------------------------------------------------------------------- */
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void FixGroup::set_group()
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{
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int nlocal = atom->nlocal;
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@ -32,6 +32,7 @@ class FixGroup : public Fix {
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void init();
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void setup(int);
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void post_integrate();
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void post_integrate_respa(int,int);
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private:
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int gbit,gbitinverse;
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@ -40,6 +41,8 @@ class FixGroup : public Fix {
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char *idregion,*idvar;
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class Region *region;
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int nlevels_respa;
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void set_group();
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};
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