diff options
Diffstat (limited to 'src/sfac.c')
-rw-r--r-- | src/sfac.c | 128 |
1 files changed, 87 insertions, 41 deletions
@@ -119,6 +119,21 @@ static double complex get_f1f2(const char *n, double en) } +struct waas_kirf_factors { + char *n; + float a1; + float a2; + float a3; + float a4; + float a5; + float b1; + float b2; + float b3; + float b4; + float b5; + float c; +}; + /* s = sin(theta)/lambda in metres^-1*/ static double get_waas_kirf(const char *n, double s) { @@ -127,66 +142,97 @@ static double get_waas_kirf(const char *n, double s) double f; float a1, a2, a3, a4, a5, c, b1, b2, b3, b4, b5; double s2; - static char *memo_n[N_MEMO]; - static double memo_s[N_MEMO]; - 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]; + static struct waas_kirf_factors waaskirfcache[N_MEMO]; + int found; + static int n_waaskirfcache = 0; + + found = 0; + for ( i=0; i<n_waaskirfcache; i++ ) { + if ( strcmp(waaskirfcache[i].n, n) == 0 ) { + + found = 1; + + a1 = waaskirfcache[n_waaskirfcache].a1; + a2 = waaskirfcache[n_waaskirfcache].a2; + a3 = waaskirfcache[n_waaskirfcache].a3; + a4 = waaskirfcache[n_waaskirfcache].a4; + a5 = waaskirfcache[n_waaskirfcache].a5; + b1 = waaskirfcache[n_waaskirfcache].b1; + b2 = waaskirfcache[n_waaskirfcache].b2; + b3 = waaskirfcache[n_waaskirfcache].b3; + b4 = waaskirfcache[n_waaskirfcache].b4; + b5 = waaskirfcache[n_waaskirfcache].b5; + c = waaskirfcache[n_waaskirfcache].c; + + break; } } - fh = fopen("scattering-factors/f0_WaasKirf.dat", "r"); - if ( fh == NULL ) { - fprintf(stderr, "Couldn't open f0_WaasKirf.dat\n"); - return 0.0; - } + if ( !found ) { - do { + fh = fopen("scattering-factors/f0_WaasKirf.dat", "r"); + if ( fh == NULL ) { + fprintf(stderr, "Couldn't open f0_WaasKirf.dat\n"); + return 0.0; + } - int r; - char line[1024]; - char sp[1024]; - int Z; + do { - rval = fgets(line, 1023, fh); + int r; + char line[1024]; + char sp[1024]; + int Z; - if ( (line[0] != '#') || (line[1] != 'S') ) continue; + rval = fgets(line, 1023, fh); - r = sscanf(line, "#S %i %s", &Z, sp); - if ( (r != 2) || (strcmp(sp, n) != 0) ) continue; + if ( (line[0] != '#') || (line[1] != 'S') ) continue; - /* Skip two lines */ - fgets(line, 1023, fh); - fgets(line, 1023, fh); + r = sscanf(line, "#S %i %s", &Z, sp); + if ( (r != 2) || (strcmp(sp, n) != 0) ) continue; - /* Read scattering coefficients */ - rval = fgets(line, 1023, fh); - r = sscanf(line, " %f %f %f %f %f %f %f %f %f %f %f", - &a1, &a2, &a3, &a4, &a5, &c, &b1, &b2, &b3, &b4, &b5); - if ( r != 11 ) { - fprintf(stderr, "Couldn't read scattering factors\n"); - return 0.0; - } + /* Skip two lines */ + fgets(line, 1023, fh); + fgets(line, 1023, fh); - break; + /* Read scattering coefficients */ + rval = fgets(line, 1023, fh); + r = sscanf(line, + " %f %f %f %f %f %f %f %f %f %f %f", + &a1, &a2, &a3, &a4, &a5, &c, + &b1, &b2, &b3, &b4, &b5); + if ( r != 11 ) { + fprintf(stderr, "Couldn't read scattering " + "factors (WaasKirf)\n"); + return 0.0; + } - } while ( rval != NULL ); + break; - fclose(fh); + } while ( rval != NULL ); + + fclose(fh); + + waaskirfcache[n_waaskirfcache].a1 = a1; + waaskirfcache[n_waaskirfcache].a2 = a2; + waaskirfcache[n_waaskirfcache].a3 = a3; + waaskirfcache[n_waaskirfcache].a4 = a4; + waaskirfcache[n_waaskirfcache].a5 = a5; + waaskirfcache[n_waaskirfcache].c = c; + waaskirfcache[n_waaskirfcache].b1 = b1; + waaskirfcache[n_waaskirfcache].b2 = b2; + waaskirfcache[n_waaskirfcache].b3 = b3; + waaskirfcache[n_waaskirfcache].b4 = b4; + waaskirfcache[n_waaskirfcache].b5 = b5; + waaskirfcache[n_waaskirfcache++].n = strdup(n); + n_waaskirfcache = n_waaskirfcache % N_MEMO; /* Unlikely */ + + } s2 = pow(s/1e10, 2.0); /* s2 is s squared in Angstroms^-2 */ f = c + a1*exp(-b1*s2) + a2*exp(-b2*s2) + a3*exp(-b3*s2) + a4*exp(-b4*s2) + a5*exp(-b5*s2); - memo_n[n_memo] = strdup(n); - memo_s[n_memo] = s; - memo_res[n_memo++] = f; - n_memo = n_memo % N_MEMO; - return f; } |