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Merge branch 'master' into refactor-reaxff-parser

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This commit is contained in:
Axel Kohlmeyer
2021-07-19 11:52:43 -04:00
parent 741e13743c 5c4fb41ac0
commit 008da35533
8 changed files with 27 additions and 0 deletions
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5
src/BOCS/fix_bocs.cpp
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@ -1100,7 +1100,12 @@ void FixBocs::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixBocs::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed

1
src/BOCS/fix_bocs.h
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@ -37,6 +37,7 @@ class FixBocs : public Fix {
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();

6
src/DRUDE/fix_tgnh_drude.cpp
View File

@ -589,6 +589,7 @@ int FixTGNHDrude::setmask()
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= PRE_FORCE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
if (pre_exchange_flag) mask |= PRE_EXCHANGE;
return mask;
@ -1023,7 +1024,12 @@ void FixTGNHDrude::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixTGNHDrude::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed

1
src/DRUDE/fix_tgnh_drude.h
View File

@ -28,6 +28,7 @@ class FixTGNHDrude : public Fix {
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
void pre_force_respa(int, int, int);
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();

6
src/USER-MISC/fix_npt_cauchy.cpp
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@ -671,6 +671,7 @@ int FixNPTCauchy::setmask()
mask |= INITIAL_INTEGRATE;
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= PRE_FORCE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
if (pre_exchange_flag) mask |= PRE_EXCHANGE;
return mask;
@ -1032,7 +1033,12 @@ void FixNPTCauchy::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloo
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixNPTCauchy::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed

1
src/USER-MISC/fix_npt_cauchy.h
View File

@ -35,6 +35,7 @@ class FixNPTCauchy : public Fix {
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();

6
src/fix_nh.cpp
View File

@ -635,6 +635,7 @@ int FixNH::setmask()
mask |= FINAL_INTEGRATE;
mask |= INITIAL_INTEGRATE_RESPA;
mask |= FINAL_INTEGRATE_RESPA;
mask |= PRE_FORCE_RESPA;
if (pre_exchange_flag) mask |= PRE_EXCHANGE;
return mask;
}
@ -1006,7 +1007,12 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
nve_x();
if (pstat_flag) remap();
}
}
/* ---------------------------------------------------------------------- */
void FixNH::pre_force_respa(int /*vflag*/, int ilevel, int /*iloop*/)
{
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed

1
src/fix_nh.h
View File

@ -28,6 +28,7 @@ class FixNH : public Fix {
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();