Modified files according to request (91a8df19) · Commits · 郑智淋 / lammps

doc/src/fix_bond_create.rst

+2 −3

Original line number	Diff line number	Diff line
		@@ -124,6 +124,8 @@ potentials are simultaneously introduced after the formation of the
		new bond. Without a restriction on the permissible angle, and for
		stiffer angle potentials very large energies can arise and lead to
		uncontrolled behavior.
		The aconstrain keyword is only available
		when LAMMPS was built with the FixBondCreateAngle class.

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

		@@ -255,9 +257,6 @@ 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.

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

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

+5 −3

Original line number	Diff line number	Diff line
		@@ -27,9 +27,11 @@
		#include "random_mars.h"
		#include "memory.h"
		#include "error.h"
		#include "math_const.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		using namespace MathConst;

		#define BIG 1.0e20
		#define DELTA 16
		@@ -126,7 +128,7 @@ FixBondCreate::FixBondCreate(LAMMPS lmp, int narg, char *arg) :
		if (itype < 0) error->all(FLERR,"Illegal fix bond/create command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"aconstrain") == 0 &&
		strcmp(arg[2],"bond/create/angle") == 0) {
		strcmp(style,"bond/create/angle") == 0) {
		if (iarg+3 > narg)
		error->all(FLERR,"Illegal fix bond/create/angle command");
		amin = force->numeric(FLERR,arg[iarg+1]);
		@@ -137,8 +139,8 @@ FixBondCreate::FixBondCreate(LAMMPS lmp, int narg, char *arg) :
		error->all(FLERR,"Illegal fix bond/create/angle command");
		if (amax < 0 \|\| amax > 180)
		error->all(FLERR,"Illegal fix bond/create/angle command");
		amin = (3.14159265358979323846/180.0) * amin;
		amax = (3.14159265358979323846/180.0) * amax;
		amin = (MY_PI/180.0) * amin;
		amax = (MY_PI/180.0) * amax;
		constrainflag = 1;
		iarg += 3;
		} else error->all(FLERR,"Illegal fix bond/create command");

+2 −0

Original line number	Diff line number	Diff line
		@@ -49,6 +49,8 @@ int FixBondCreateAngle::constrain(int i, int j, double amin, double amax)
		double v2y = 0.0;
		double v2z = 0.0;

		double angle1,angle2;

		int flag = 0;

		// pass if both atoms have no neighbors: bond is always formed

+0 −1

Original line number	Diff line number	Diff line
		@@ -29,7 +29,6 @@ class FixBondCreateAngle : public FixBondCreate {
		FixBondCreateAngle(class LAMMPS , int, char *);

		private:
		double angle1,angle2,amin,amax;
		int constrain(int, int, double, double);
		};