(7f9795ab) · Commits · 郑智淋 / lammps

src/RIGID/fix_rigid.cpp

+3 −7

Original line number	Diff line number	Diff line
		@@ -42,9 +42,9 @@ enum{SINGLE,MOLECULE,GROUP};
		enum{NONE,XYZ,XY,YZ,XZ};
		enum{ISO,ANISO,TRICLINIC};

		#define MAXLINE 256
		#define MAXLINE 1024
		#define CHUNK 1024
		#define ATTRIBUTE_PERBODY 11
		#define ATTRIBUTE_PERBODY 17

		#define TOLERANCE 1.0e-6
		#define EPSILON 1.0e-7
		@@ -677,6 +677,7 @@ void FixRigid::init()
		if (!setupflag) {
		setup_bodies_static();
		if (!infile) setup_bodies_dynamic();
		setupflag = 1;
		}

		// temperature scale factor
		@@ -709,11 +710,6 @@ void FixRigid::setup(int vflag)
		{
		int i,n,ibody;

		// setup_bodies_dynamic sets vcm and angmom
		// so angmom_to_omega() and set_v() below will set per-atom vels correctly
		// re-calling it every run allows reset of body/atom velocities between runs


		// fcm = force on center-of-mass of each rigid body

		double **f = atom->f;

+2 −1

Original line number	Diff line number	Diff line
		@@ -2299,6 +2299,7 @@ void FixRigidSmall::setup_bodies_dynamic()
		flag inbody = 0 for local bodies this proc initializes from file
		nlines = # of lines of rigid body info, 0 is OK
		one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
		vxcm vycm vzcm lx ly lz
		where rigid-ID = mol-ID for fix rigid/small
		------------------------------------------------------------------------- */

		@@ -2364,7 +2365,7 @@ void FixRigidSmall::readfile(int which, double *array, int inbody)
		// loop over lines of rigid body attributes
		// tokenize the line into values
		// id = rigid body ID = mol-ID
		// for which = 0, store mass/com in vec/array
		// for which = 0, store all but inertia directly in body struct
		// for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt

		for (int i = 0; i < nchunk; i++) {