Modified files according to PR (59aa8a5e) · Commits · 郑智淋 / lammps

doc/src/Commands_fix.rst

+1 −0

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		@@ -148,6 +148,7 @@ OPT.
		* :doc:`oneway <fix_oneway>`
		* :doc:`orient/bcc <fix_orient>`
		* :doc:`orient/fcc <fix_orient>`
		* :doc:`orient/eco <fix_orient_eco>`
		* :doc:`phonon <fix_phonon>`
		* :doc:`pimd <fix_pimd>`
		* :doc:`planeforce <fix_planeforce>`

doc/src/fix_bond_create.rst

+17 −17

Original line number	Diff line number	Diff line
		@@ -125,7 +125,7 @@ new bond. Without a restriction on the permissible angle, and for
		stiffer angle potentials very large energies can arise and lead to
		uncontrolled behavior.

		Any bond that is created is assigned a bond type of bondtype.
		Any bond that is created is assigned a bond type of bondtype

		When a bond is created, data structures within LAMMPS that store bond
		topology are updated to reflect the creation. If the bond is part of
		@@ -169,13 +169,13 @@ of type angletype\ , with parameters assigned by the corresponding
		.. note::

		LAMMPS stores and maintains a data structure with a list of the
		1st, 2nd, and 3rd neighbors of each atom (within the bond topology of
		first, second, and third neighbors of each atom (within the bond topology of
		the system) for use in weighting pairwise interactions for bonded
		atoms. Note that adding a single bond always adds a new 1st neighbor
		but may also induce \many\ new 2nd and 3rd neighbors, depending on the
		atoms. Note that adding a single bond always adds a new first neighbor
		but may also induce \many\ new second and third neighbors, depending on the
		molecular topology of your system. The "extra special per atom"
		parameter must typically be set to allow for the new maximum total
		size (1st + 2nd + 3rd neighbors) of this per-atom list. There are 2
		size (first + second + third neighbors) of this per-atom list. There are 2
		ways to do this. See the :doc:`read_data <read_data>` or
		:doc:`create_box <create_box>` commands for details.

		@@ -187,12 +187,12 @@ of type angletype\ , with parameters assigned by the corresponding
		considered for pairwise interactions, using the weighting rules set by
		the :doc:`special_bonds <special_bonds>` command. Consider a new bond
		created between atoms I,J. If J has a bonded neighbor K, then K
		becomes a 2nd neighbor of I. Even if the atype keyword is not used
		becomes a second neighbor of I. Even if the atype keyword is not used
		to create angle I-J-K, the pairwise interaction between I and K will
		be potentially turned off or weighted by the 1-3 weighting specified
		by the :doc:`special_bonds <special_bonds>` command. This is the case
		even if the "angle yes" option was used with that command. The same
		is true for 3rd neighbors (1-4 interactions), the dtype keyword, and
		is true for third neighbors (1-4 interactions), the dtype keyword, and
		the "dihedral yes" option used with the
		:doc:`special_bonds <special_bonds>` command.

		@@ -252,12 +252,12 @@ Restrictions
		""""""""""""

		This fix is part of the MC package. It is only enabled if LAMMPS was
		built with that package. See the :doc:`Build package <Build_package>` doc page for more info.
		built with that package. See the :doc:`Build package <Build_package>`
		doc page for more info.

		The aconstrain keyword is only available
		when LAMMPS was built with the FixBondCreateAngle class.


		Related commands
		""""""""""""""""

src/MC/fix_bond_create.cpp

+7 −5

Original line number	Diff line number	Diff line
		@@ -125,16 +125,18 @@ FixBondCreate::FixBondCreate(LAMMPS lmp, int narg, char *arg) :
		itype = force->inumeric(FLERR,arg[iarg+1]);
		if (itype < 0) error->all(FLERR,"Illegal fix bond/create command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"aconstrain") == 0) {
		if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command");
		} else if (strcmp(arg[iarg],"aconstrain") == 0 &&
		strcmp(arg[2],"bond/create/angle") == 0) {
		if (iarg+3 > narg)
		error->all(FLERR,"Illegal fix bond/create/angle command");
		amin = force->numeric(FLERR,arg[iarg+1]);
		amax = force->inumeric(FLERR,arg[iarg+2]);
		if (amin >= amax)
		error->all(FLERR,"Illegal fix bond/create command");
		error->all(FLERR,"Illegal fix bond/create/angle command");
		if (amin < 0 \|\| amin > 180)
		error->all(FLERR,"Illegal fix bond/create command");
		error->all(FLERR,"Illegal fix bond/create/angle command");
		if (amax < 0 \|\| amax > 180)
		error->all(FLERR,"Illegal fix bond/create command");
		error->all(FLERR,"Illegal fix bond/create/angle command");
		amin = (3.14159265358979323846/180.0) * amin;
		amax = (3.14159265358979323846/180.0) * amax;
		constrainflag = 1;

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