diff --git a/src/molecule.cpp b/src/molecule.cpp index a8bf469a4a..36df2fc0b5 100644 --- a/src/molecule.cpp +++ b/src/molecule.cpp @@ -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; diff --git a/src/molecule.h b/src/molecule.h index 757eb3415c..49d0cd1ef0 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -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