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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@595 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-06-05 20:03:04 +00:00
parent 4c6adae250
commit 5e75cd9d49
4 changed files with 27 additions and 13 deletions
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3
src/lattice.h
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@ -22,9 +22,11 @@ class Lattice : protected Pointers {
public:
int style; // enum list of NONE,SC,FCC,etc
double xlattice,ylattice,zlattice; // lattice scale factors in 3 dims
double a1[3],a2[3],a3[3]; // vectors that bound unit cell
int nbasis; // # of atoms in basis of unit cell
double **basis; // fractional coords of each basis atom
// within unit cell (0 <= coord < 1)
Lattice(class LAMMPS *, int, char **);
~Lattice();
void lattice2box(double &, double &, double &);
@ -38,7 +40,6 @@ private:
int orientx[3]; // lattice orientation vecs
int orienty[3]; // orientx = what lattice dir lies
int orientz[3]; // along x dim in box
double a1[3],a2[3],a3[3]; // vectors that bound unit cell
double primitive[3][3]; // lattice <-> box transform matrices
double priminv[3][3];