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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3508 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-12-04 21:03:54 +00:00
parent 39edb1a6c2
commit 97cfbf8fb4
57 changed files with 272 additions and 232 deletions
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29
src/compute.h
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@ -25,17 +25,30 @@ class Compute : protected Pointers {
double scalar; // computed global scalar
double *vector; // computed global vector
double *scalar_atom; // computed per-atom scalar
double **vector_atom; // computed per-atom vector
double *array; // computed global array
double *vector_atom; // computed per-atom vector
double **array_atom; // computed per-atom array
double *vector_local; // computed local vector
double **array_local; // computed local array
int scalar_flag; // 0/1 if compute_scalar() function exists
int vector_flag; // 0/1 if compute_vector() function exists
int size_vector; // N = size of global vector
int array_flag; // 0/1 if compute_array() function exists
int size_vector; // length of global vector
int size_array_rows; // rows in global array
int size_array_cols; // columns in global array
int peratom_flag; // 0/1 if compute_peratom() function exists
int size_peratom; // 0 = scalar_atom, N = size of vector_atom
int extscalar; // 0/1 if scalar is intensive/extensive
int extvector; // 0/1/-1 if vector is all int/ext/extlist
int size_peratom_cols; // 0 = vector, N = columns in peratom array
int local_flag; // 0/1 if compute_local() function exists
int size_local_rows; // rows in local vector or array
int size_local_cols; // 0 = vector, N = columns in local array
int extscalar; // 0/1 if global scalar is intensive/extensive
int extvector; // 0/1/-1 if global vector is all int/ext/extlist
int *extlist; // list of 0/1 int/ext for each vec component
int extarray; // 0/1 if global array is intensive/extensive
int tempflag; // 1 if Compute can be used as temperature
// must have both compute_scalar, compute_vector
@ -55,7 +68,9 @@ class Compute : protected Pointers {
int invoked_flag; // non-zero if invoked or accessed this step, 0 if not
int invoked_scalar; // last timestep on which compute_scalar() was invoked
int invoked_vector; // ditto for compute_vector()
int invoked_array; // ditto for compute_array()
int invoked_peratom; // ditto for compute_peratom()
int invoked_local; // ditto for compute_local()
double dof; // degrees-of-freedom for temperature
@ -71,7 +86,9 @@ class Compute : protected Pointers {
virtual void init_list(int, class NeighList *) {}
virtual double compute_scalar() {return 0.0;}
virtual void compute_vector() {}
virtual void compute_array() {}
virtual void compute_peratom() {}
virtual void compute_local() {}
virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
virtual void unpack_comm(int, int, double *) {}