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patch to enable rotation of the constraints basis (test in progress!)
[physik/posic.git]
/
vasp_tools
/
tXp.c
diff --git
a/vasp_tools/tXp.c
b/vasp_tools/tXp.c
index
54fe5e2
..
6b6e6a1
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;
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);
}
dprintf(poso," %f %f %f %c %c %c\n",X1,X2,X3,t1,t2,t3);
}