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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2603 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-02-25 23:58:04 +00:00
parent 765b8c7ad9
commit 6fc365dbc5
10 changed files with 427 additions and 91 deletions
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51
src/modify.cpp
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@ -234,7 +234,7 @@ void Modify::setup(int vflag)
}
/* ----------------------------------------------------------------------
1st half of integrate call only for relevant fixes
1st half of integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::initial_integrate(int vflag)
@ -244,7 +244,7 @@ void Modify::initial_integrate(int vflag)
}
/* ----------------------------------------------------------------------
post_integrate call only for relevant fixes
post_integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::post_integrate()
@ -254,7 +254,7 @@ void Modify::post_integrate()
}
/* ----------------------------------------------------------------------
pre_exchange call only for relevant fixes
pre_exchange call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::pre_exchange()
@ -264,7 +264,7 @@ void Modify::pre_exchange()
}
/* ----------------------------------------------------------------------
pre_neighbor call only for relevant fixes
pre_neighbor call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::pre_neighbor()
@ -274,7 +274,7 @@ void Modify::pre_neighbor()
}
/* ----------------------------------------------------------------------
pre_force call only for relevant fixes
pre_force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::pre_force(int vflag)
@ -284,7 +284,7 @@ void Modify::pre_force(int vflag)
}
/* ----------------------------------------------------------------------
post_force call only for relevant fixes
post_force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::post_force(int vflag)
@ -294,7 +294,7 @@ void Modify::post_force(int vflag)
}
/* ----------------------------------------------------------------------
2nd half of integrate call only for relevant fixes
2nd half of integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::final_integrate()
@ -304,7 +304,7 @@ void Modify::final_integrate()
}
/* ----------------------------------------------------------------------
end-of-timestep call only for relevant fixes
end-of-timestep call, only for relevant fixes
only call fix->end_of_step() on timesteps that are multiples of nevery
------------------------------------------------------------------------- */
@ -316,7 +316,7 @@ void Modify::end_of_step()
}
/* ----------------------------------------------------------------------
thermo energy call only for relevant fixes
thermo energy call, only for relevant fixes
called by Thermo class
compute_scalar() is fix call to return energy
------------------------------------------------------------------------- */
@ -330,7 +330,7 @@ double Modify::thermo_energy()
}
/* ----------------------------------------------------------------------
1st half of rRESPA integrate call only for relevant fixes
1st half of rRESPA integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::initial_integrate_respa(int vflag, int ilevel, int flag)
@ -341,7 +341,7 @@ void Modify::initial_integrate_respa(int vflag, int ilevel, int flag)
}
/* ----------------------------------------------------------------------
rRESPA post_integrate call only for relevant fixes
rRESPA post_integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::post_integrate_respa(int ilevel, int flag)
@ -351,7 +351,7 @@ void Modify::post_integrate_respa(int ilevel, int flag)
}
/* ----------------------------------------------------------------------
rRESPA pre_force call only for relevant fixes
rRESPA pre_force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::pre_force_respa(int vflag, int ilevel, int iloop)
@ -361,7 +361,7 @@ void Modify::pre_force_respa(int vflag, int ilevel, int iloop)
}
/* ----------------------------------------------------------------------
rRESPA post_force call only for relevant fixes
rRESPA post_force call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::post_force_respa(int vflag, int ilevel, int iloop)
@ -371,7 +371,7 @@ void Modify::post_force_respa(int vflag, int ilevel, int iloop)
}
/* ----------------------------------------------------------------------
2nd half of rRESPA integrate call only for relevant fixes
2nd half of rRESPA integrate call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::final_integrate_respa(int ilevel)
@ -381,7 +381,7 @@ void Modify::final_integrate_respa(int ilevel)
}
/* ----------------------------------------------------------------------
minimizer force adjustment call only for relevant fixes
minimizer force adjustment call, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_post_force(int vflag)
@ -391,7 +391,7 @@ void Modify::min_post_force(int vflag)
}
/* ----------------------------------------------------------------------
minimizer energy, force evaluation only for relevant fixes
minimizer energy/force evaluation, only for relevant fixes
return energy and forces on extra degrees of freedom
------------------------------------------------------------------------- */
@ -410,24 +410,33 @@ double Modify::min_energy(double *fextra)
}
/* ----------------------------------------------------------------------
minimizer energy, force evaluation only for relevant fixes
return energy and forces on extra degrees of freedom
store current state of extra dof, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_step(double delta, double *fextra)
void Modify::min_store()
{
for (int i = 0; i < n_min_energy; i++)
fix[list_min_energy[i]]->min_store();
}
/* ----------------------------------------------------------------------
displace extra dof along vector fextra, only for relevant fixes
------------------------------------------------------------------------- */
void Modify::min_step(double alpha, double *fextra)
{
int ifix,index;
index = 0;
for (int i = 0; i < n_min_energy; i++) {
ifix = list_min_energy[i];
fix[ifix]->min_step(delta,&fextra[index]);
fix[ifix]->min_step(alpha,&fextra[index]);
index += fix[ifix]->min_dof();
}
}
/* ----------------------------------------------------------------------
minimizer extra degrees of freedom from relevant fixes
extract extra dof for minimization, only for relevant fixes
------------------------------------------------------------------------- */
int Modify::min_dof()