added a temp check (still sth is wrong!)

diff --git a/vasp_tools/tXp.c b/vasp_tools/tXp.c
index 54fe5e2c677928d32bd3828702795e952b5e7cb8..6b6e6a1b5ce1aa5552e7062b1c76c06b1b1a3241 100644 (file)
--- a/vasp_tools/tXp.c
+++ b/vasp_tools/tXp.c
@@ -201,6 +201,14 @@ int main(int argc,char **argv) {
                X2=costheta*x2+sintheta*x3;
                X3=costheta*x3-sintheta*x2;
 
+               /* check! */
+               double tmp1,tmp2,tmp3;
+               tmp1=(X1*x_1+X2*y_1+X3*z_1)/normx;
+               tmp2=(X1*x_2+X2*y_2+X3*z_2)/normy;
+               tmp3=(X1*x_3+X2*y_3+X3*z_3)/normz;
+               printf("%f %f %f - %f %f %f | %f %f %f\n",
+                      x1,x2,x3,tmp1,tmp2,tmp3,x1-tmp1,x2-tmp2,x3-tmp3);
+
                dprintf(poso," %f %f %f %c %c %c\n",X1,X2,X3,t1,t2,t3);
        }