ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15302 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2016-07-13 22:36:46 +00:00
parent 6171c774aa
commit 6367c3700b
6 changed files with 352 additions and 41 deletions
Download Patch File Download Diff File Expand all files Collapse all files

17
src/molecule.h
View File

@ -34,6 +34,10 @@ class Molecule : protected Pointers {
int nbondtypes,nangletypes,ndihedraltypes,nimpropertypes;
int nibody,ndbody;
// for surface lines or tris with corner points
int npoints,nlines,ntris;
// max bond,angle,etc per atom
int bond_per_atom,angle_per_atom,dihedral_per_atom,improper_per_atom;
@ -46,6 +50,7 @@ class Molecule : protected Pointers {
int nspecialflag,specialflag;
int shakeflag,shakeflagflag,shakeatomflag,shaketypeflag;
int bodyflag,ibodyflag,dbodyflag;
int pointflag,lineflag,triflag;
// 1 if attribute defined or computed, 0 if not
@ -63,6 +68,14 @@ class Molecule : protected Pointers {
double *radius; // radius of each atom
double *rmass; // mass of each atom
double **points; // end/corner pts of lines or tris
int **lines; // list of line indices into points
int **tris; // list of tri indices into points
int *molline;
int *typeline;
int *moltri;
int *typetri;
int *num_bond; // bonds, angles, dihedrals, impropers for each atom
int **bond_type;
tagint **bond_atom;
@ -134,6 +147,10 @@ class Molecule : protected Pointers {
void charges(char *);
void diameters(char *);
void masses(char *);
void pts(char *);
void line_segments(char *);
void triangles(char *);
void bonds(int, char *);
void angles(int, char *);
void dihedrals(int, char *);