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enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair

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This commit is contained in:
Axel Kohlmeyer
2017-06-21 19:08:02 -04:00
parent 1fc2eb1e3e
commit 684b7334a5
2 changed files with 24 additions and 0 deletions
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12
src/MOLECULE/dihedral_charmm.cpp
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@ -18,6 +18,7 @@
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "dihedral_charmm.h"
#include "atom.h"
#include "comm.h"
@ -26,6 +27,7 @@
#include "force.h"
#include "pair.h"
#include "update.h"
#include "respa.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
@ -368,6 +370,16 @@ void DihedralCharmm::coeff(int narg, char **arg)
void DihedralCharmm::init_style()
{
if (strstr(update->integrate_style,"respa")) {
Respa *r = (Respa *) update->integrate;
if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
error->all(FLERR,"Dihedral style charmm must be set to same"
" r-RESPA level as 'pair'");
if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral))
error->all(FLERR,"Dihedral style charmm must be set to same"
" r-RESPA level as 'outer'");
}
// insure use of CHARMM pair_style if any weight factors are non-zero
// set local ptrs to LJ 14 arrays setup by Pair

12
src/MOLECULE/dihedral_charmmfsw.cpp
View File

@ -21,6 +21,7 @@
#include <mpi.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "dihedral_charmmfsw.h"
#include "atom.h"
#include "comm.h"
@ -29,6 +30,7 @@
#include "force.h"
#include "pair.h"
#include "update.h"
#include "respa.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
@ -386,6 +388,16 @@ void DihedralCharmmfsw::coeff(int narg, char **arg)
void DihedralCharmmfsw::init_style()
{
if (strstr(update->integrate_style,"respa")) {
Respa *r = (Respa *) update->integrate;
if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
error->all(FLERR,"Dihedral style charmmfsw must be set to same"
" r-RESPA level as 'pair'");
if (r->level_outer >= 0 && (r->level_outer != r->level_dihedral))
error->all(FLERR,"Dihedral style charmmfsw must be set to same"
" r-RESPA level as 'outer'");
}
// insure use of CHARMM pair_style if any weight factors are non-zero
// set local ptrs to LJ 14 arrays setup by Pair