diff options
Diffstat (limited to 'src')
| -rw-r--r-- | src/sfac.c | 30 |
1 files changed, 15 insertions, 15 deletions
@@ -36,7 +36,7 @@ static double complex get_f1f2(const char *n, double en) static double complex memo_res[N_MEMO]; static int n_memo = 0; int i; - + for ( i=0; i<n_memo; i++ ) { if ( (memo_en[i] == en) && (strcmp(memo_n[i], n) == 0) ) { return memo_res[i]; @@ -93,14 +93,14 @@ static double complex get_f1f2(const char *n, double en) actual_f2 = last_f2 + f * (f2 - last_f2); fclose(fh); - + res = actual_f1 + I*actual_f2; - + memo_n[n_memo] = strdup(n); memo_en[n_memo] = en; memo_res[n_memo++] = res; n_memo = n_memo % N_MEMO; - + return res; } @@ -129,13 +129,13 @@ static double get_waas_kirf(const char *n, double s) static double memo_res[N_MEMO]; static int n_memo = 0; int i; - + for ( i=0; i<n_memo; i++ ) { if ( (memo_s[i] == s) && (strcmp(memo_n[i], n) == 0) ) { return memo_res[i]; } } - + fh = fopen("scattering-factors/f0_WaasKirf.dat", "r"); if ( fh == NULL ) { fprintf(stderr, "Couldn't open f0_WaasKirf.dat\n"); @@ -150,16 +150,16 @@ static double get_waas_kirf(const char *n, double s) int Z; rval = fgets(line, 1023, fh); - + if ( (line[0] != '#') || (line[1] != 'S') ) continue; r = sscanf(line, "#S %i %s", &Z, sp); if ( (r != 2) || (strcmp(sp, n) != 0) ) continue; - + /* Skip two lines */ fgets(line, 1023, fh); fgets(line, 1023, fh); - + /* Read scattering coefficients */ rval = fgets(line, 1023, fh); r = sscanf(line, " %f %f %f %f %f %f %f %f %f %f %f", @@ -168,13 +168,13 @@ static double get_waas_kirf(const char *n, double s) fprintf(stderr, "Couldn't read scattering factors\n"); return 0.0; } - + break; - + } while ( rval != NULL ); - + fclose(fh); - + s2 = pow(s/1e10, 2.0); /* s2 is s squared in Angstroms squared */ f = c + a1*exp(-b1*s2) + a2*exp(-b2*s2) + a3*exp(-b3*s2) + a4*exp(-b4*s2) + a5*exp(-b5*s2); @@ -194,11 +194,11 @@ double complex get_sfac(const char *n, double s, double en) { double complex f1f2; double fq, fq0; - + f1f2 = get_f1f2(n, en); fq = get_waas_kirf(n, s); fq0 = get_waas_kirf(n, 0.0); - + return fq - fq0 + f1f2; } |