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lammps/lib/ch5md/include/ch5md.h
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ch5md.h
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/* This file is part of ch5md
* Copyright (C) 2013-2015 Pierre de Buyl
* All rights reserved.
*
* This software may be modified and distributed under the terms
* of the BSD license. See the LICENSE file for details.
*/
#ifndef CH5MD_H
#define CH5MD_H
#ifdef __cplusplus
extern "C" {
#endif
#include "hdf5.h"
#include <stdbool.h>
#define CH5MD_RANK_ERROR -10
typedef struct h5md_element_struct {
hid_t group;
hid_t step;
hid_t time;
hid_t value;
hid_t datatype;
int is_time;
int current_step;
struct h5md_element_struct *link;
struct h5md_particles_group_struct *particles_group;
} h5md_element;
typedef struct h5md_particles_group_struct {
hid_t group;
h5md_element position;
hid_t box;
h5md_element box_edges;
h5md_element image;
h5md_element velocity;
h5md_element force;
h5md_element mass;
h5md_element species;
h5md_element id;
h5md_element charge;
int local_size_max;
} h5md_particles_group;
typedef struct {
hid_t id;
int version[2];
hid_t particles;
hid_t observables;
hid_t parameters;
} h5md_file;
h5md_file h5md_create_file (const char *filename, const char *author, const char *author_email, const char *creator, const char *creator_version);
int h5md_close_file(h5md_file file);
hid_t h5md_open_file (const char *filename);
h5md_particles_group h5md_create_particles_group(h5md_file file, const char *name);
h5md_element h5md_create_time_data(hid_t loc, const char *name, int rank, int int_dims[], hid_t datatype, h5md_element *link);
int h5md_close_element(h5md_element e);
h5md_element h5md_create_fixed_data_simple(hid_t loc, const char *name, int rank, int int_dims[], hid_t datatype, void *data);
h5md_element h5md_create_fixed_data_scalar(hid_t loc, const char *name, hid_t datatype, void *data);
int h5md_append(h5md_element e, void *data, int step, double time);
int h5md_create_box(h5md_particles_group *group, int dim, char *boundary[], bool is_time, double value[], h5md_element *link);
int h5md_write_string_attribute(hid_t loc, const char *obj_name,
const char *att_name, const char *value);
#ifdef __cplusplus
}
#endif
#endif
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