Unverified Commit c8635996 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

error out when offset flag is unset via "pair_modify shift no"

parent 238382e0

src/USER-MISC/pair_ilp_graphene_hbn.cpp

+4 −3
Original line number Diff line number Diff line
@@ -801,9 +801,10 @@ void PairILPGrapheneHBN::coeff(int narg, char **arg) 
    error->all(FLERR,"Incorrect args for pair coefficients");

  if (!allocated) allocate();



  int ilo,ihi,jlo,jhi;

  force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);

  force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);

  // insure I,J args are * *



  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)

    error->all(FLERR,"Incorrect args for pair coefficients");



  // read args that map atom types to elements in potential file

  // map[i] = which element the Ith atom type is, -1 if NULL

src/USER-MISC/pair_kolmogorov_crespi_full.cpp

+2 −0
Original line number Diff line number Diff line
@@ -871,6 +871,8 @@ void PairKolmogorovCrespiFull::coeff(int narg, char **arg) 
double PairKolmogorovCrespiFull::init_one(int i, int j)

{

  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

  if (!offset_flag)

    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");



  if (offset_flag && (cut[i][j] > 0.0)) {

    int iparam_ij = elem2param[map[i]][map[j]];

src/USER-MISC/pair_kolmogorov_crespi_z.cpp

+2 −0
Original line number Diff line number Diff line
@@ -292,6 +292,8 @@ void PairKolmogorovCrespiZ::coeff(int narg, char **arg) 
double PairKolmogorovCrespiZ::init_one(int i, int j)

{

  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");

  if (!offset_flag)

    error->all(FLERR,"Must use 'pair_modify shift yes' with this pair style");



  if (offset_flag && (cut[i][j] > 0.0)) {

    int iparam_ij = elem2param[map[i]][map[j]];

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