大窪 貴洋
84 lines
2.0 KiB
C
84 lines
2.0 KiB
C
#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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#include <math.h>
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/* ヘッダ用の構造体 */
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typedef struct{
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double lx, ly, lz;
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double lmax;
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double lmin;
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double alpha, beta, gamma;
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double M[3][3];
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double M_[3][3];
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int atoms;
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int step;
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double volume;
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double rho;
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}HEAD;
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typedef struct{
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int id, type, type_new;
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char elem[4];
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double x, y, z;
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}DATA;
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typedef struct{
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int n;
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int m;
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double *x;
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double **y;
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double xmin, xmax, dx;
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}DATASET;
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typedef struct{
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int types; /* 原子タイプの数 */
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double *ci; /* 原子分率 */
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double *rho; /* 原子タイプ毎の数密度 */
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char **elem; /* 原子タイプ毎の元素 */
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int *ids;
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int **pairid; /* [0][0]->0 [0][1]->1 [1][0]->1 [1][1]->2... */
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double **XRDcoeff; /* X線散乱因子 */
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double *NDcoeff; /* 中性子散乱長 */
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int pairs;
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double *cicj;
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char **elemij;
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int **typeij;
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double **nij;
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}TYPE;
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typedef struct{
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char filetype[1024]; /* lammps or xyz */
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double SQmin;
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double SQmax;
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double SQdel;
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double GRmin;
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double GRmax;
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double GRdel;
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char infile[1024];
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char outbase[1024];
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char gr_file[1030];
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char sq_file[1030];
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char cn_file[1030];
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int total_step;
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}COMMAND;
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int SetArgment(int argc, char **argv, COMMAND *com);
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int ReadHeadLammpstrj(FILE *fp, HEAD *head);
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int ReadDataLammpstrj(FILE *fp, HEAD *head, DATA *data);
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int ReadHeadXYZ(FILE *fp, HEAD *head);
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int ReadDataXYZ(FILE *fp, HEAD *head, DATA *data);
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/* /\* 関数定義 *\/ */
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void SetXRDCoeff(TYPE *type, DATASET *sq);
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void SetNDCoeff(TYPE *type, DATASET *sq);
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void Error();
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void GetBaseName(char *infile, char *base);
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void InitializeType(HEAD *head, DATA *data, TYPE *type);
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void OutputGr(COMMAND *com, HEAD *head, TYPE *type, DATASET *gr);
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void OutputCN(COMMAND *com, HEAD *head, TYPE *type, DATASET *cn);
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void OutputSQ(COMMAND *com, HEAD *head, TYPE *type, DATASET *sq);
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void CalcSq(HEAD *head, TYPE *type, DATASET *gr, DATASET *sq);
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void OutputCoeff(COMMAND *com, HEAD *head, TYPE *type, DATASET *sq);
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