rearrange pointer variables to a more logical location, quell compiler warning... (71582c99) · Commits · 郑智淋 / lammps

src/molecule.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -45,8 +45,8 @@ Molecule::Molecule(LAMMPS lmp, int narg, char *arg, int &index) :
		improper_type(NULL), improper_atom1(NULL), improper_atom2(NULL),
		improper_atom3(NULL), improper_atom4(NULL), nspecial(NULL), special(NULL),
		shake_flag(NULL), shake_atom(NULL), shake_type(NULL), avec_body(NULL), ibodyparams(NULL),
		dbodyparams(NULL), dx(NULL), dxcom(NULL), dxbody(NULL), quat_external(NULL),
		fp(NULL), count(NULL), fragmentmask(NULL)
		dbodyparams(NULL), fragmentmask(NULL), fragmentnames(NULL),
		dx(NULL), dxcom(NULL), dxbody(NULL), quat_external(NULL), fp(NULL), count(NULL)
		{
		me = comm->me;

+5 −4

Original line number	Diff line number	Diff line
		@@ -34,10 +34,6 @@ class Molecule : protected Pointers {
		int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
		int nibody,ndbody;

		// fragment info
		char **fragmentnames;
		int **fragmentmask; // nfragments by natoms

		// max bond,angle,etc per atom

		int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
		@@ -95,6 +91,11 @@ class Molecule : protected Pointers {
		int *ibodyparams; // integer and double body params
		double *dbodyparams;

		// fragment info

		int **fragmentmask; // nfragments by natoms
		char **fragmentnames;

		double center[3]; // geometric center of molecule
		double masstotal; // total mass of molecule
		double com[3]; // center of mass of molecule