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authorThomas White <taw@bitwiz.org.uk>2009-03-04 23:23:52 +0000
committerThomas White <taw@bitwiz.org.uk>2009-03-04 23:23:52 +0000
commit489f3cc945fc8d74237f4447636268fc44d60aaa (patch)
tree77fafb0cae484f290583fa852faed99fc9ec8a0a
parenta0a8c6218d027dd4b8b877cd9941a55fc6b4de65 (diff)
More cosmetics
-rw-r--r--main.c39
1 files changed, 23 insertions, 16 deletions
diff --git a/main.c b/main.c
index d7c3e23..19912ed 100644
--- a/main.c
+++ b/main.c
@@ -287,13 +287,13 @@ int main(void)
printf("chisq/dof = %g / %g = %g\n", pow(chi, 2.0), dof,
pow(chi, 2.0) / dof);
- printf("\nI think the unit cell is:\n");
- printf("\t\ta = %8.5f +/- %8.5f\n", FIT(0), c*ERR(0));
- printf("\t\tb = %8.5f +/- %8.5f\n", FIT(1), c*ERR(1));
- printf("\t\tc = %8.5f +/- %8.5f\n", FIT(2), c*ERR(2));
- printf("\t\talpha = %8.5f +/- %8.5f\n", FIT(3), c*ERR(3));
- printf("\t\t beta = %8.5f +/- %8.5f\n", FIT(4), c*ERR(4));
- printf("\t\tgamma = %8.5f +/- %8.5f\n\n", FIT(5), c*ERR(5));
+ printf("\nI think the unit cell is:\n\n");
+ printf("\t\t a = %8.5f +/- %8.5f\n", FIT(0), c*ERR(0));
+ printf("\t\t b = %8.5f +/- %8.5f\n", FIT(1), c*ERR(1));
+ printf("\t\t c = %8.5f +/- %8.5f\n", FIT(2), c*ERR(2));
+ printf("\t\talpha = %8.5f +/- %8.5f\n", FIT(3), c*ERR(3));
+ printf("\t\t beta = %8.5f +/- %8.5f\n", FIT(4), c*ERR(4));
+ printf("\t\tgamma = %8.5f +/- %8.5f\n\n", FIT(5), c*ERR(5));
}
gsl_multifit_fdfsolver_free(s);
@@ -307,27 +307,34 @@ int main(void)
cell.ga = FIT(5);
printf("\nYour measurements when calculated with my cell are:\n");
- printf("--------------------------------------------------------------\n");
- printf(" h1 k1 l1 h2 k2 l2 Spacing Angle ESD\n");
- printf("--------------------------------------------------------------\n");
+ printf("--------------------------------------------------------------------\n");
+ printf(" h1 k1 l1 h2 k2 l2 Spacing Angle Deviation\n");
+ printf("--------------------------------------------------------------------\n");
for ( i=0; i<n; i++ ) {
+ double dev, dr;
printf("%3i %3i %3i ", vals[i].h1, vals[i].k1, vals[i].l1);
if ( is_dspacing(vals[i]) ) {
- printf(" - - - %8.5f - ",
- crystal_calc(vals[i], cell));
+ double val;
+ val = crystal_calc(vals[i], cell);
+ printf(" - - - %8.5f - ", val);
+ dev = val - vals[i].meas;
+ dr = dev / vals[i].meas;
} else {
+ double val;
+ val = RAD2DEG(crystal_calc(vals[i], cell));
printf("%3i %3i %3i - %8.5f", vals[i].h2,
- vals[i].k2, vals[i].l2,
- RAD2DEG(crystal_calc(vals[i], cell)));
+ vals[i].k2, vals[i].l2, val);
+ dev = val - RAD2DEG(vals[i].meas);
+ dr = dev / RAD2DEG(vals[i].meas);
}
- printf(" +/- %8.5f", vals[i].esd);
+ printf(" %+8.5f (%5.3f%%)", dev, fabs(dr*100.0));
if ( !is_dspacing(vals[i]) ) {
printf(" deg\n");
} else {
printf(" nm\n");
}
}
- printf("--------------------------------------------------------------\n");
+ printf("--------------------------------------------------------------------\n");
return 0;