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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13115 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-16 16:50:41 +00:00
parent 77f87a6d1b
commit 453f75128a
3 changed files with 562 additions and 104 deletions
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15
src/compute_temp_chunk.h
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@ -29,7 +29,14 @@ class ComputeTempChunk : public Compute {
ComputeTempChunk(class LAMMPS *, int, char **);
~ComputeTempChunk();
void init();
double compute_scalar();
void compute_vector();
void compute_array();
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
void lock_enable();
void lock_disable();
@ -41,18 +48,24 @@ class ComputeTempChunk : public Compute {
private:
int nchunk,maxchunk,comflag,biasflag;
int nvalues;
int *which;
char *idchunk;
class ComputeChunkAtom *cchunk;
double adof,cdof;
char *id_bias;
class Compute *tbias; // ptr to additional bias compute
bigint comstep;
double *ke,*keall;
double *sum,*sumall;
int *count,*countall;
double *massproc,*masstotal;
double **vcm,**vcmall;
void vcm_compute();
void temperature(int);
void kecom(int);
void internal(int);
void allocate();
};