first release

dump2sq.h

@@ -0,0 +1,82 @@
+#include <stdio.h>
+#include <stdlib.h>
+#include <string.h>
+#include <math.h>
+
+/* ヘッダ用の構造体 */
+typedef struct{
+  double lx, ly, lz;
+  double lmax;
+  double alpha, beta, gamma;
+  double M[3][3];
+  double M_[3][3];
+  int atoms;
+  int step;
+  double volume;
+  double rho;
+}HEAD;
+
+typedef struct{
+  int id, type, type_new;
+  char elem[4];
+  double x, y, z;
+}DATA;
+
+typedef struct{
+  int n;
+  int m;
+  double *x;
+  double **y;
+  double xmin, xmax, dx;
+}DATASET;
+
+typedef struct{
+  int types; /* 原子タイプの数 */
+  double *ci;    /* 原子分率 */
+  double *rho;   /* 原子タイプ毎の数密度 */
+  char **elem;    /* 原子タイプ毎の元素 */
+  int *ids;
+  int **pairid;  /* [0][0]->0 [0][1]->1 [1][0]->1 [1][1]->2... */
+  double **XRDcoeff; /* X線散乱因子 */
+  double *NDcoeff; /* 中性子散乱長 */
+  int pairs;
+  double *cicj;
+  char **elemij;
+  int **typeij;
+  double **nij;
+}TYPE;
+
+
+typedef struct{
+  char   filetype[1024];  /* lammps or xyz */
+  double SQmin;
+  double SQmax;
+  double SQdel;
+  double GRmin;
+  double GRmax;
+  double GRdel;
+  char   infile[1024];
+  char   outbase[1024];
+  char   gr_file[1030];
+  char   sq_file[1030];
+  char   cn_file[1030];
+  int    total_step;
+}COMMAND;
+
+int SetArgment(int argc, char **argv, COMMAND *com);
+int ReadHeadLammpstrj(FILE *fp, HEAD *head);
+int ReadDataLammpstrj(FILE *fp, HEAD *head, DATA *data);
+int ReadHeadXYZ(FILE *fp, HEAD *head);
+int ReadDataXYZ(FILE *fp, HEAD *head, DATA *data);
+
+/* /\* 関数定義 *\/ */
+void SetXRDCoeff(TYPE *type, DATASET *sq);
+void SetNDCoeff(TYPE *type, DATASET *sq);
+void Error();
+void GetBaseName(char *infile, char *base);
+void InitializeType(HEAD *head, DATA *data, TYPE *type);
+void OutputGr(COMMAND *com, HEAD *head, TYPE *type, DATASET *gr);
+void OutputCN(COMMAND *com, HEAD *head, TYPE *type, DATASET *cn);
+void OutputSQ(COMMAND *com, HEAD *head, TYPE *type, DATASET *sq);
+void CalcSq(HEAD *head, TYPE *type, DATASET *gr, DATASET *sq);
+void OutputCoeff(COMMAND *com, HEAD *head, TYPE *type, DATASET *sq);