Commit 035fba10 authored by David Nicholson's avatar David Nicholson
Browse files

fixed special_bonds requirements

parent 923ccaaf

doc/src/bond_special.rst

+2 −2
Original line number Diff line number Diff line
@@ -46,8 +46,8 @@ or :doc:`read_restart <read_restart>` commands: 


This style has strict requirements on the :doc:`special_bonds <special_bonds>`

setting. 1-2 interactions must have weights of zero. 1-3 interactions must

either have weights of zero or the *angle* setting must be turned on. 1-4

interactions must have weights of zero or the *dihedral* setting must be turned

either have weights of one or the *angle* setting must be turned on. 1-4

interactions must have weights of one or the *dihedral* setting must be turned

on. These requirements ensure that the new bonds created by this style do not

create spurious 1-2, 1-3 or 1-4 interactions.

src/USER-MISC/bond_special.cpp

+4 −4
Original line number Diff line number Diff line
@@ -53,12 +53,12 @@ void BondSpecial::init_style() 
  if (force->special_lj[1] != 0.0 || force->special_coul[1] != 0)

    error->all(FLERR,"Invalid 1-2 setting for bond style special.");



  if (force->special_angle != 1 && (force->special_lj[2] != 0.0 ||

                                    force->special_coul[2] != 0.0))

  if (force->special_angle != 1 && (force->special_lj[2] != 1.0 ||

                                    force->special_coul[2] != 1.0))

    error->all(FLERR,"Invalid 1-3 setting for bond style special.");



  if (force->special_dihedral != 1 && (force->special_lj[3] != 0.0 ||

                                       force->special_coul[3] != 0.0))

  if (force->special_dihedral != 1 && (force->special_lj[3] != 1.0 ||

                                       force->special_coul[3] != 1.0))

    error->all(FLERR,"Invalid 1-4 setting for bond style special.");



}

src/USER-MISC/bond_special.h

+4 −4
Original line number Diff line number Diff line
@@ -63,12 +63,12 @@ Bond style special must be used with zero factors for 1-2 special bonds. 


E: Invalid 1-3 setting for bond style special.



Bond style special must be used with either zero factors for 1-3 special bonds

or the angle keyword.

Bond style special must be used with 1.0 factors for 1-3 special bonds or the

angle keyword set to yes.



E: Invalid 1-4 setting for bond style special.



Bond style special must be used with either zero factors for 1-4 special bonds

or the dihedral keyword.

Bond style special must be used with 1.0 factors for 1-4 special bonds or the

dihedral keyword set to yes.



*/

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