forked from lijiext/lammps
add error location propagation to force->bounds() and force->boundsbig()
This commit is contained in:
parent
efaa8feab5
commit
35753b8f08
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@ -297,8 +297,8 @@ void PairGayBerne::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -371,8 +371,8 @@ void PairLineLJ::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double size_itype = force->numeric(FLERR,arg[2]);
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double size_jtype = force->numeric(FLERR,arg[3]);
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@ -269,8 +269,8 @@ void PairRESquared::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -442,8 +442,8 @@ void PairTriLJ::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -388,8 +388,8 @@ void PairBody::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -271,7 +271,7 @@ void AngleClass2::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi;
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force->bounds(arg[0],atom->nangletypes,ilo,ihi);
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force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
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int count = 0;
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@ -132,7 +132,7 @@ void BondClass2::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi;
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force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
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force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
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double r0_one = force->numeric(FLERR,arg[1]);
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double k2_one = force->numeric(FLERR,arg[2]);
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@ -640,7 +640,7 @@ void DihedralClass2::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi;
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force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
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force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
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int count = 0;
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@ -529,7 +529,7 @@ void ImproperClass2::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi;
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force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
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force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
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int count = 0;
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@ -189,8 +189,8 @@ void PairLJClass2::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -220,8 +220,8 @@ void PairLJClass2CoulCut::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -256,8 +256,8 @@ void PairLJClass2CoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -423,8 +423,8 @@ void PairBrownian::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double cut_inner_one = cut_inner_global;
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double cut_one = cut_global;
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@ -272,8 +272,8 @@ void PairColloid::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double a12_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -509,8 +509,8 @@ void PairLubricate::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double cut_inner_one = cut_inner_global;
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double cut_one = cut_global;
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@ -1739,8 +1739,8 @@ void PairLubricateU::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double cut_inner_one = cut_inner_global;
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double cut_one = cut_global;
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@ -326,8 +326,8 @@ void PairLJCutDipoleCut::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -376,8 +376,8 @@ void PairLJCutDipoleLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -194,8 +194,8 @@ void PairLJLongDipoleLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -371,8 +371,8 @@ void PairGranHookeHistory::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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@ -343,8 +343,8 @@ void PairKIM::coeff(int narg, char **arg)
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error->all(FLERR,"Incorrect args for pair coefficients");
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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// read args that map atom species to KIM elements
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// lmps_map_species_to_unique[i] =
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@ -488,8 +488,8 @@ void PairTableKokkos<DeviceType>::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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int me;
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MPI_Comm_rank(world,&me);
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@ -265,8 +265,8 @@ void PairBornCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double a_one = force->numeric(FLERR,arg[2]);
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double rho_one = force->numeric(FLERR,arg[3]);
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@ -256,8 +256,8 @@ void PairBuckCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double a_one = force->numeric(FLERR,arg[2]);
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double rho_one = force->numeric(FLERR,arg[3]);
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@ -197,8 +197,8 @@ void PairBuckLongCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(*(arg++),atom->ntypes,ilo,ihi);
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force->bounds(*(arg++),atom->ntypes,jlo,jhi);
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force->bounds(FLERR,*(arg++),atom->ntypes,ilo,ihi);
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force->bounds(FLERR,*(arg++),atom->ntypes,jlo,jhi);
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double buck_a_one = force->numeric(FLERR,*(arg++));
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double buck_rho_one = force->numeric(FLERR,*(arg++));
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@ -215,8 +215,8 @@ void PairCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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@ -650,8 +650,8 @@ void PairLJCharmmCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -624,8 +624,8 @@ void PairLJCutCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -192,8 +192,8 @@ void PairLJLongCoulLong::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double epsilon_one = force->numeric(FLERR,arg[2]);
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double sigma_one = force->numeric(FLERR,arg[3]);
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@ -366,8 +366,8 @@ void PairEAM::coeff(int narg, char **arg)
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// parse pair of atom types
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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// read funcfl file if hasn't already been read
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// store filename in Funcfl data struct
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@ -245,8 +245,8 @@ void PairDSMC::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
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force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
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double sigma_one = force->numeric(FLERR,arg[2]);
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@ -79,7 +79,7 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
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int n = strlen(arg[iarg]) + 1;
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pstyle[nterms] = new char[n];
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strcpy(pstyle[nterms],arg[iarg]);
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force->bounds(arg[iarg+1],atom->ntypes,ilo[nterms],ihi[nterms]);
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force->bounds(FLERR,arg[iarg+1],atom->ntypes,ilo[nterms],ihi[nterms]);
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iarg += 1;
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if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
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@ -203,8 +203,8 @@ void PairNMCut::coeff(int narg, char **arg)
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double e0_one = force->numeric(FLERR,arg[2]);
|
||||
double r0_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -232,8 +232,8 @@ void PairNMCutCoulCut::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double e0_one = force->numeric(FLERR,arg[2]);
|
||||
double r0_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -271,8 +271,8 @@ void PairNMCutCoulLong::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double e0_one = force->numeric(FLERR,arg[2]);
|
||||
double r0_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -196,7 +196,7 @@ void AngleCharmm::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double theta0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -156,7 +156,7 @@ void AngleCosine::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
|
||||
|
|
|
@ -201,7 +201,7 @@ void AngleCosinePeriodic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double c_one = force->numeric(FLERR,arg[1]);
|
||||
int b_one = force->inumeric(FLERR,arg[2]);
|
||||
|
|
|
@ -168,7 +168,7 @@ void AngleCosineSquared::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double theta0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -168,7 +168,7 @@ void AngleHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double theta0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -215,7 +215,7 @@ void AngleTable::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
int me;
|
||||
MPI_Comm_rank(world,&me);
|
||||
|
|
|
@ -154,7 +154,7 @@ void BondFENE::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double r0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -160,7 +160,7 @@ void BondFENEExpand::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double r0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -121,7 +121,7 @@ void BondHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double r0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -126,7 +126,7 @@ void BondMorse::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double d0_one = force->numeric(FLERR,arg[1]);
|
||||
double alpha_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -123,7 +123,7 @@ void BondNonlinear::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[1]);
|
||||
double r0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -203,7 +203,7 @@ void BondQuartic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double b1_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -168,7 +168,7 @@ void BondTable::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
int me;
|
||||
MPI_Comm_rank(world,&me);
|
||||
|
|
|
@ -330,7 +330,7 @@ void DihedralCharmm::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
// require integer values of shift for backwards compatibility
|
||||
// arbitrary phase angle shift could be allowed, but would break
|
||||
|
|
|
@ -276,7 +276,7 @@ void DihedralHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
int sign_one = force->inumeric(FLERR,arg[2]);
|
||||
|
|
|
@ -284,7 +284,7 @@ void DihedralHelix::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
double aphi_one = force->numeric(FLERR,arg[1]);
|
||||
double bphi_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -273,7 +273,7 @@ void DihedralMultiHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
double a1_one = force->numeric(FLERR,arg[1]);
|
||||
double a2_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -289,7 +289,7 @@ void DihedralOPLS::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
double k1_one = force->numeric(FLERR,arg[1]);
|
||||
double k2_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -298,7 +298,7 @@ void ImproperCvff::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
int sign_one = force->inumeric(FLERR,arg[2]);
|
||||
|
|
|
@ -240,7 +240,7 @@ void ImproperHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double chi_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -278,7 +278,7 @@ void ImproperUmbrella::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nimpropertypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double w_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -321,9 +321,9 @@ void PairHbondDreidingLJ::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi,klo,khi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(arg[2],atom->ntypes,klo,khi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[2],atom->ntypes,klo,khi);
|
||||
|
||||
int donor_flag;
|
||||
if (strcmp(arg[3],"i") == 0) donor_flag = 0;
|
||||
|
|
|
@ -245,9 +245,9 @@ void PairHbondDreidingMorse::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi,klo,khi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(arg[2],atom->ntypes,klo,khi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[2],atom->ntypes,klo,khi);
|
||||
|
||||
int donor_flag;
|
||||
if (strcmp(arg[3],"i") == 0) donor_flag = 0;
|
||||
|
|
|
@ -247,8 +247,8 @@ void PairLJCharmmCoulCharmm::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -447,8 +447,8 @@ void PairLJCutTIP4PCut::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -387,8 +387,8 @@ void PairTIP4PCut::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
|
|
|
@ -450,8 +450,8 @@ void PairPeriEPS::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double bulkmodulus_one = atof(arg[2]);
|
||||
double shearmodulus_one = atof(arg[3]);
|
||||
|
|
|
@ -375,8 +375,8 @@ void PairPeriLPS::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double bulkmodulus_one = force->numeric(FLERR,arg[2]);
|
||||
double shearmodulus_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -312,8 +312,8 @@ void PairPeriPMB::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double kspring_one = force->numeric(FLERR,arg[2]);
|
||||
double cut_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -426,8 +426,8 @@ void PairPeriVES::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double bulkmodulus_one = atof(arg[2]);
|
||||
double shearmodulus_one = atof(arg[3]);
|
||||
|
|
|
@ -282,7 +282,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
|
|||
if (iarg+5 > narg) error->all(FLERR,"Illegal fix rigid command");
|
||||
|
||||
int mlo,mhi;
|
||||
force->bounds(arg[iarg+1],nbody,mlo,mhi);
|
||||
force->bounds(FLERR,arg[iarg+1],nbody,mlo,mhi);
|
||||
|
||||
double xflag,yflag,zflag;
|
||||
if (strcmp(arg[iarg+2],"off") == 0) xflag = 0.0;
|
||||
|
@ -313,7 +313,7 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
|
|||
if (iarg+5 > narg) error->all(FLERR,"Illegal fix rigid command");
|
||||
|
||||
int mlo,mhi;
|
||||
force->bounds(arg[iarg+1],nbody,mlo,mhi);
|
||||
force->bounds(FLERR,arg[iarg+1],nbody,mlo,mhi);
|
||||
|
||||
double xflag,yflag,zflag;
|
||||
if (strcmp(arg[iarg+2],"off") == 0) xflag = 0.0;
|
||||
|
|
|
@ -494,8 +494,8 @@ void PairAWPMDCut::coeff(int narg, char **arg)
|
|||
}
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double cut_one = cut_global;
|
||||
if (narg == 3) cut_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -240,7 +240,7 @@ void AngleSDK::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double theta0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -263,8 +263,8 @@ void PairLJSDK::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int lj_type_one = find_lj_type(arg[2],lj_type_list);
|
||||
if (lj_type_one == LJ_NOT_SET)
|
||||
|
|
|
@ -324,8 +324,8 @@ void PairLJSDKCoulLong::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int lj_type_one = find_lj_type(arg[2],lj_type_list);
|
||||
if (lj_type_one == LJ_NOT_SET)
|
||||
|
|
|
@ -280,8 +280,8 @@ void PairDPDfdt::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double a0_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -364,8 +364,8 @@ void PairDPDfdtEnergy::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double a0_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -558,8 +558,8 @@ void PairExp6rx::coeff(int narg, char **arg)
|
|||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
int n;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
nspecies = atom->nspecies_dpd;
|
||||
if(nspecies==0) error->all(FLERR,"There are no rx species specified.");
|
||||
|
|
|
@ -267,8 +267,8 @@ void PairMultiLucy::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int me;
|
||||
MPI_Comm_rank(world,&me);
|
||||
|
|
|
@ -353,8 +353,8 @@ void PairMultiLucyRX::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int me;
|
||||
MPI_Comm_rank(world,&me);
|
||||
|
|
|
@ -326,8 +326,8 @@ void PairTableRX::coeff(int narg, char **arg)
|
|||
if (!rx_flag) error->all(FLERR,"PairTableRX requires a fix rx command.");
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
int me;
|
||||
MPI_Comm_rank(world,&me);
|
||||
|
|
|
@ -314,8 +314,8 @@ void PairLJCutTholeLong::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -218,8 +218,8 @@ void PairThole::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double polar_one = force->numeric(FLERR,arg[2]);
|
||||
double thole_one = thole_global;
|
||||
|
|
|
@ -891,8 +891,8 @@ void PairEffCut::coeff(int narg, char **arg)
|
|||
|
||||
if ((strcmp(arg[0],"*") == 0) || (strcmp(arg[1],"*") == 0)) {
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double cut_one = cut_global;
|
||||
if (narg == 3) cut_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -95,9 +95,9 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
|
|||
n = strlen(arg[iarg+2]) + 1;
|
||||
perturb[npert].pparam = new char[n];
|
||||
strcpy(perturb[npert].pparam,arg[iarg+2]);
|
||||
force->bounds(arg[iarg+3],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+3],atom->ntypes,
|
||||
perturb[npert].ilo,perturb[npert].ihi);
|
||||
force->bounds(arg[iarg+4],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+4],atom->ntypes,
|
||||
perturb[npert].jlo,perturb[npert].jhi);
|
||||
if (strstr(arg[iarg+5],"v_") == arg[iarg+5]) {
|
||||
n = strlen(&arg[iarg+5][2]) + 1;
|
||||
|
@ -112,7 +112,7 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
|
|||
perturb[npert].aparam = CHARGE;
|
||||
chgflag = 1;
|
||||
} else error->all(FLERR,"Illegal atom argument in compute fep");
|
||||
force->bounds(arg[iarg+2],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+2],atom->ntypes,
|
||||
perturb[npert].ilo,perturb[npert].ihi);
|
||||
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
|
||||
int n = strlen(&arg[iarg+3][2]) + 1;
|
||||
|
|
|
@ -95,9 +95,9 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
|
|||
n = strlen(arg[iarg+2]) + 1;
|
||||
adapt[nadapt].pparam = new char[n];
|
||||
strcpy(adapt[nadapt].pparam,arg[iarg+2]);
|
||||
force->bounds(arg[iarg+3],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+3],atom->ntypes,
|
||||
adapt[nadapt].ilo,adapt[nadapt].ihi);
|
||||
force->bounds(arg[iarg+4],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+4],atom->ntypes,
|
||||
adapt[nadapt].jlo,adapt[nadapt].jhi);
|
||||
if (strstr(arg[iarg+5],"v_") == arg[iarg+5]) {
|
||||
n = strlen(&arg[iarg+5][2]) + 1;
|
||||
|
@ -126,7 +126,7 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
|
|||
adapt[nadapt].aparam = CHARGE;
|
||||
chgflag = 1;
|
||||
} else error->all(FLERR,"Illegal fix adapt/fep command");
|
||||
force->bounds(arg[iarg+2],atom->ntypes,
|
||||
force->bounds(FLERR,arg[iarg+2],atom->ntypes,
|
||||
adapt[nadapt].ilo,adapt[nadapt].ihi);
|
||||
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
|
||||
int n = strlen(&arg[iarg+3][2]) + 1;
|
||||
|
|
|
@ -184,8 +184,8 @@ void PairCoulCutSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double lambda_one = force->numeric(FLERR,arg[2]);
|
||||
|
||||
|
|
|
@ -206,8 +206,8 @@ void PairCoulLongSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double lambda_one = force->numeric(FLERR,arg[2]);
|
||||
|
||||
|
|
|
@ -651,8 +651,8 @@ void PairLJCharmmCoulLongSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -230,8 +230,8 @@ void PairLJCutCoulCutSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -598,8 +598,8 @@ void PairLJCutCoulLongSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -478,8 +478,8 @@ void PairLJCutSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double epsilon_one = force->numeric(FLERR,arg[2]);
|
||||
double sigma_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -178,8 +178,8 @@ void PairMorseSoft::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi,jlo,jhi;
|
||||
force->bounds(arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(arg[1],atom->ntypes,jlo,jhi);
|
||||
force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
|
||||
|
||||
double d0_one = force->numeric(FLERR,arg[2]);
|
||||
double alpha_one = force->numeric(FLERR,arg[3]);
|
||||
|
|
|
@ -235,7 +235,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
|
|||
if (iarg+5 > narg) error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
|
||||
|
||||
int mlo,mhi;
|
||||
force->bounds(arg[iarg+1],nbody,mlo,mhi);
|
||||
force->bounds(FLERR,arg[iarg+1],nbody,mlo,mhi);
|
||||
|
||||
double xflag,yflag,zflag;
|
||||
if (strcmp(arg[iarg+2],"off") == 0) xflag = 0.0;
|
||||
|
@ -262,7 +262,7 @@ FixLbRigidPCSphere::FixLbRigidPCSphere(LAMMPS *lmp, int narg, char **arg) :
|
|||
if (iarg+5 > narg) error->all(FLERR,"Illegal fix lb/rigid/pc/sphere command");
|
||||
|
||||
int mlo,mhi;
|
||||
force->bounds(arg[iarg+1],nbody,mlo,mhi);
|
||||
force->bounds(FLERR,arg[iarg+1],nbody,mlo,mhi);
|
||||
|
||||
double xflag,yflag,zflag;
|
||||
if (strcmp(arg[iarg+2],"off") == 0) xflag = 0.0;
|
||||
|
|
|
@ -172,7 +172,7 @@ void AngleCosineShift::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double umin = force->numeric(FLERR,arg[1]);
|
||||
double theta0 = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -194,7 +194,7 @@ void AngleCosineShiftExp::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double umin_ = force->numeric(FLERR,arg[1]);
|
||||
double theta0_ = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -156,7 +156,7 @@ void AngleDipole::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double gamma0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -173,7 +173,7 @@ void AngleFourier::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double C0_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -188,7 +188,7 @@ void AngleFourierSimple::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double k_one = force->numeric(FLERR,arg[1]);
|
||||
double C_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -183,7 +183,7 @@ void AngleQuartic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nangletypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nangletypes,ilo,ihi);
|
||||
|
||||
double theta0_one = force->numeric(FLERR,arg[1]);
|
||||
double k2_one = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -129,7 +129,7 @@ void BondHarmonicShift::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double Umin = force->numeric(FLERR,arg[1]); // energy at minimum
|
||||
double r0_one = force->numeric(FLERR,arg[2]); // position of minimum
|
||||
|
|
|
@ -131,7 +131,7 @@ void BondHarmonicShiftCut::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->nbondtypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->nbondtypes,ilo,ihi);
|
||||
|
||||
double Umin = force->numeric(FLERR,arg[1]); // energy at minimum
|
||||
double r0_one = force->numeric(FLERR,arg[2]); // position of minimum
|
||||
|
|
|
@ -274,7 +274,7 @@ void DihedralCosineShiftExp::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
double umin_ = force->numeric(FLERR,arg[1]);
|
||||
double theta0_ = force->numeric(FLERR,arg[2]);
|
||||
|
|
|
@ -297,7 +297,7 @@ void DihedralFourier::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
// require integer values of shift for backwards compatibility
|
||||
// arbitrary phase angle shift could be allowed, but would break
|
||||
|
|
|
@ -279,7 +279,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg)
|
|||
if (!allocated) allocate();
|
||||
|
||||
int ilo,ihi;
|
||||
force->bounds(arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
force->bounds(FLERR,arg[0],atom->ndihedraltypes,ilo,ihi);
|
||||
|
||||
int count = 0;
|
||||
for (int i = ilo; i <= ihi; i++) {
|
||||
|
|
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Reference in New Issue