Loading src/MOLECULE/dihedral_charmm.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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" Loading @@ -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" Loading Loading @@ -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 Loading src/MOLECULE/dihedral_charmmfsw.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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" Loading @@ -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" Loading Loading @@ -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 Loading Loading
src/MOLECULE/dihedral_charmm.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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" Loading @@ -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" Loading Loading @@ -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 Loading
src/MOLECULE/dihedral_charmmfsw.cpp +12 −0 Original line number Diff line number Diff line Loading @@ -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" Loading @@ -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" Loading Loading @@ -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 Loading
