toolsを整理した。cn2Iqとcn2Iq.pyを追加した。

tools/cn2Iq.c

@@ -0,0 +1,129 @@
+#include "stdio.h"
+#include "stdlib.h"
+#include "string.h"
+#include "math.h"
+
+typedef struct{
+  int m;  /* 行 */
+  int n;  /* 列 */
+  double *x;
+  double **y;
+}DATA;
+
+void Init(FILE *cn, FILE *coeff, DATA *rdata, DATA *qdata,
+	  DATA *cdata){
+  char buf[1024];
+  int i;
+  int rsize, qsize, pairsize;
+
+  while (fgets(buf, sizeof(buf), cn)){
+    if (buf[0] != '#') break;
+  }
+  rsize = 1;
+  while (fgets(buf, sizeof(buf), cn)){
+    rsize++;
+  }
+  fgets(buf, sizeof(buf), coeff);
+  sscanf(buf, "%d", &qsize);
+  fgets(buf, sizeof(buf), coeff);
+  sscanf(buf, "%d", &pairsize);
+
+  rdata->m = rsize;
+  rdata->n = pairsize;
+  rdata->x = malloc(rsize * sizeof(double));
+  rdata->y = malloc(rsize * sizeof(double*));
+  for (i=0; i<rsize; i++) {
+    rdata->y[i] = malloc(pairsize * sizeof(double));
+  }
+  qdata->m = qsize;
+  qdata->n = pairsize;
+  qdata->x = malloc(qsize * sizeof(double));
+  qdata->y = malloc(qsize * sizeof(double*));
+  cdata->m = qsize;
+  cdata->n = pairsize;
+  cdata->x = malloc(qsize * sizeof(double));
+  cdata->y = malloc(qsize * sizeof(double*));
+  for (i=0; i<qsize; i++) {
+    qdata->y[i] = malloc(pairsize * sizeof(double));
+    cdata->y[i] = malloc(pairsize * sizeof(double));
+  }
+  rewind(cn);
+  rewind(coeff);
+}
+
+void SetData(FILE *cn, FILE *coeff, DATA *rdata, DATA *cdata){
+  int i, j;
+  char buf[1024];
+  char *tok;
+  
+  while (fgets(buf, sizeof(buf), cn)){
+    if (buf[0] != '#') break;
+  }
+  for (i=0; i<rdata->m; i++){
+    tok = strtok(buf, " ");  // 半角スペース区切りでパース
+    rdata->x[i] = atof(tok);
+    for (j=0; j<rdata->n; j++) {
+      tok = strtok(NULL, " ");
+      rdata->y[i][j] = atof(tok);
+    }
+    fgets(buf, sizeof(buf), cn);
+  }
+  /* 積算配位数からC(r)に変換 */
+  for (i=rdata->m-1; i>0; i--){
+    for (j=0; j<rdata->n; j++){
+      rdata->y[i][j] = rdata->y[i][j] - rdata->y[i-1][j];
+    }
+  }
+  /* 原子散乱因子 */
+  for (i=0; i<3; i++){
+    fgets(buf, sizeof(buf), coeff);
+  }
+  for (i=0; i<cdata->m; i++){
+    tok = strtok(buf, " ");  // 半角スペース区切りでパース
+    cdata->x[i] = atof(tok);
+    for (j=0; j<cdata->n; j++) {
+      tok = strtok(NULL, " ");
+      cdata->y[i][j] = atof(tok);
+    }
+    fgets(buf, sizeof(buf), coeff);
+  }
+}
+
+
+int main(int argn, char **argv){
+  FILE *cn, *coeff;
+  DATA rdata, qdata, cdata;
+  int i, j, k;
+  double q, r;
+  double Rc;
+
+  cn = fopen(argv[1], "r");
+  coeff = fopen(argv[2], "r");
+  Init(cn, coeff, &rdata, &cdata, &qdata);
+  SetData(cn, coeff, &rdata, &cdata);
+  for (i=0; i<cdata.m; i++) {
+    qdata.x[i] = cdata.x[i];
+    for (j=0; j<cdata.n; j++) {
+      qdata.y[i][j] = 0.0;
+    }
+  }
+  Rc = rdata.x[rdata.m-1];
+  
+  #pragma omp parallel for private(j, k, q, r)
+  for (i=0; i<cdata.m; i++){
+    for (j=0; j<cdata.n; j++){
+      for (k=0; k<rdata.m; k++){
+	q = cdata.x[i];
+	r = rdata.x[k];
+	qdata.y[i][j] = qdata.y[i][j] + rdata.y[k][j] * cdata.y[i][j] * sin(q*r)/q/r
+	                * sin(M_PI*r/Rc)/(M_PI*r/Rc);
+      }
+    }
+  }
+  for (i=0; i<qdata.m; i++){
+    for (j=0; j<qdata.n; j++){
+      printf("%24.16e", qdata.y[i][j]);
+    }
+    printf("\n");
+  }
+}