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clarify symmatoms convention

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This commit is contained in:
Jacob Gissinger
2023-03-15 23:55:13 -04:00
committed by GitHub
parent 0bf0fd98cc
commit a8c27a2275
1 changed files with 5 additions and 1 deletions
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6
src/improper.h
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@ -27,7 +27,6 @@ class Improper : protected Pointers {
int *setflag;
int writedata; // 1 if writes coeffs to data file
int born_matrix_enable;
int symmatoms[4]; // symmetry atom(s) of improper style
double energy; // accumulated energies
double virial[6]; // accumulated virial: xx,yy,zz,xy,xz,yz
double *eatom, **vatom; // accumulated per-atom energy/virial
@ -37,6 +36,11 @@ class Improper : protected Pointers {
// CENTROID_SAME = same as two-body stress
// CENTROID_AVAIL = different and implemented
// CENTROID_NOTAVAIL = different, not yet implemented
int symmatoms[4]; // symmetry atom(s) of improper style
// value of 0: interchangable atoms
// value of 1: central atom
// values >1: additional atoms of symmetry
// KOKKOS host/device flag and data masks