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Introduce ComputeChunk class with shared functionality of all /chunk computes

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This commit is contained in:
Axel Kohlmeyer
2023-03-18 05:55:03 -04:00
parent fce1f8e0af
commit 1ccb0f8d8d
29 changed files with 958 additions and 2050 deletions
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18
src/compute_temp_chunk.h
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@ -20,11 +20,11 @@ ComputeStyle(temp/chunk,ComputeTempChunk);
#ifndef LMP_COMPUTE_TEMP_CHUNK_H
#define LMP_COMPUTE_TEMP_CHUNK_H
#include "compute.h"
#include "compute_chunk.h"
namespace LAMMPS_NS {
class ComputeTempChunk : public Compute {
class ComputeTempChunk : public ComputeChunk {
public:
ComputeTempChunk(class LAMMPS *, int, char **);
~ComputeTempChunk() override;
@ -38,20 +38,12 @@ class ComputeTempChunk : public Compute {
void restore_bias(int, double *) override;
void restore_bias_all() override;
void lock_enable() override;
void lock_disable() override;
int lock_length() override;
void lock(class Fix *, bigint, bigint) override;
void unlock(class Fix *) override;
double memory_usage() override;
private:
int nchunk, maxchunk, comflag, biasflag;
int 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
@ -66,10 +58,8 @@ class ComputeTempChunk : public Compute {
void temperature(int);
void kecom(int);
void internal(int);
void allocate();
void allocate() override;
};
} // namespace LAMMPS_NS
#endif
#endif