Loading src/MOLECULE/bond_fene.cpp +15 −0 Original line number Diff line number Diff line Loading @@ -174,6 +174,21 @@ void BondFENE::coeff(int narg, char **arg) if (count == 0) error->all("Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- check if special_bond settings are valid ------------------------------------------------------------------------- */ void BondFENE::init_style() { // special bonds should be 0 1 1 if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { if (comm->me == 0) error->warning("Use special bonds = 0,1,1 with bond style fene"); } } /* ---------------------------------------------------------------------- */ double BondFENE::equilibrium_distance(int i) Loading src/MOLECULE/bond_fene.h +1 −0 Original line number Diff line number Diff line Loading @@ -25,6 +25,7 @@ class BondFENE : public Bond { ~BondFENE(); void compute(int, int); void coeff(int, char **); void init_style(); double equilibrium_distance(int); void write_restart(FILE *); void read_restart(FILE *); Loading src/MOLECULE/bond_fene_expand.cpp +15 −0 Original line number Diff line number Diff line Loading @@ -182,6 +182,21 @@ void BondFENEExpand::coeff(int narg, char **arg) if (count == 0) error->all("Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- check if special_bond settings are valid ------------------------------------------------------------------------- */ void BondFENEExpand::init_style() { // special bonds should be 0 1 1 if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { if (comm->me == 0) error->warning("Use special bonds = 0,1,1 with bond style fene/expand"); } } /* ---------------------------------------------------------------------- */ double BondFENEExpand::equilibrium_distance(int i) Loading src/MOLECULE/bond_fene_expand.h +1 −0 Original line number Diff line number Diff line Loading @@ -25,6 +25,7 @@ class BondFENEExpand : public Bond { ~BondFENEExpand(); void compute(int, int); void coeff(int, char **); void init_style(); double equilibrium_distance(int); void write_restart(FILE *); void read_restart(FILE *); Loading Loading
src/MOLECULE/bond_fene.cpp +15 −0 Original line number Diff line number Diff line Loading @@ -174,6 +174,21 @@ void BondFENE::coeff(int narg, char **arg) if (count == 0) error->all("Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- check if special_bond settings are valid ------------------------------------------------------------------------- */ void BondFENE::init_style() { // special bonds should be 0 1 1 if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { if (comm->me == 0) error->warning("Use special bonds = 0,1,1 with bond style fene"); } } /* ---------------------------------------------------------------------- */ double BondFENE::equilibrium_distance(int i) Loading
src/MOLECULE/bond_fene.h +1 −0 Original line number Diff line number Diff line Loading @@ -25,6 +25,7 @@ class BondFENE : public Bond { ~BondFENE(); void compute(int, int); void coeff(int, char **); void init_style(); double equilibrium_distance(int); void write_restart(FILE *); void read_restart(FILE *); Loading
src/MOLECULE/bond_fene_expand.cpp +15 −0 Original line number Diff line number Diff line Loading @@ -182,6 +182,21 @@ void BondFENEExpand::coeff(int narg, char **arg) if (count == 0) error->all("Incorrect args for bond coefficients"); } /* ---------------------------------------------------------------------- check if special_bond settings are valid ------------------------------------------------------------------------- */ void BondFENEExpand::init_style() { // special bonds should be 0 1 1 if (force->special_lj[1] != 0.0 || force->special_lj[2] != 1.0 || force->special_lj[3] != 1.0) { if (comm->me == 0) error->warning("Use special bonds = 0,1,1 with bond style fene/expand"); } } /* ---------------------------------------------------------------------- */ double BondFENEExpand::equilibrium_distance(int i) Loading
src/MOLECULE/bond_fene_expand.h +1 −0 Original line number Diff line number Diff line Loading @@ -25,6 +25,7 @@ class BondFENEExpand : public Bond { ~BondFENEExpand(); void compute(int, int); void coeff(int, char **); void init_style(); double equilibrium_distance(int); void write_restart(FILE *); void read_restart(FILE *); Loading
