X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=vasp_tools%2FtXp.c;fp=vasp_tools%2FtXp.c;h=6b6e6a1b5ce1aa5552e7062b1c76c06b1b1a3241;hp=0000000000000000000000000000000000000000;hb=6e6d7126ea9a845f11637d8e1b8eb2b570ac4dc9;hpb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0

diff --git a/vasp_tools/tXp.c b/vasp_tools/tXp.c
new file mode 100644
index 0000000..6b6e6a1
--- /dev/null
+++ b/vasp_tools/tXp.c
@@ -0,0 +1,222 @@
+/*
+ * tXp.c
+ *
+ * author: frank.zirkelbach@physik.uni-augsburg.de
+ *
+ */
+
+#define _GNU_SOURCE
+#include <stdio.h>
+#include <stdlib.h>
+#include <sys/types.h>
+#include <sys/stat.h>
+#include <fcntl.h>
+#include <string.h>
+#include <unistd.h>
+#include <math.h>
+
+int get_line(int fd,char *line,int max) {
+
+        int count,ret;
+
+        count=0;
+
+        while(1) {
+                if(count==max) return count;
+                ret=read(fd,line+count,1);
+                if(ret<=0) return ret;
+                if(line[count]=='\n') {
+                        memset(line+count,0,max-count-1);
+                        //line[count]='\0';
+                        return count+1;
+                }
+                count+=1;
+        }
+}
+
+
+int main(int argc,char **argv) {
+
+	double x1,x2,x3,y1,y2,y3,z1,z2,z3;
+	double x_1,x_2,x_3,y_1,y_2,y_3,z_1,z_2,z_3;
+	double X1,X2,X3,Y1,Y2,Y3,Z1,Z2,Z3;
+	double theta;
+	double costheta,sintheta;
+	double normx,normy,normz;
+	int posr,poso;
+	char file[128],buf[256];
+	char *wptr;
+	char t1,t2,t3;
+	int cnt;
+
+	posr=open("POSCAR",O_RDONLY);
+	if(posr<0) {
+		perror("open POSCAR (read) file\n");
+		return posr;
+	}
+
+	theta=(atof(argv[1])/180.0*M_PI);
+	costheta=cos(theta);
+	sintheta=sin(theta);
+
+	snprintf(file,127,"POSCAR.X%f",theta);
+	poso=open(file,O_WRONLY|O_CREAT);
+	if(poso<0) {
+		perror("open POSCAR (write) file\n");
+		return poso;
+	}
+	
+	// first line
+	cnt=get_line(posr,buf,256);
+	buf[cnt-1]='\n';
+	write(poso,buf,cnt);
+
+	// second line
+	cnt=get_line(posr,buf,256);
+	buf[cnt-1]='\n';
+	write(poso,buf,cnt);
+
+	// basis
+	cnt=get_line(posr,buf,256);
+	wptr=strtok(buf," ");
+	x1=atof(wptr);
+	wptr=strtok(NULL," ");
+	x2=atof(wptr);
+	wptr=strtok(NULL," ");
+	x3=atof(wptr);
+
+	cnt=get_line(posr,buf,256);
+	wptr=strtok(buf," ");
+	y1=atof(wptr);
+	wptr=strtok(NULL," ");
+	y2=atof(wptr);
+	wptr=strtok(NULL," ");
+	y3=atof(wptr);
+
+	cnt=get_line(posr,buf,256);
+	wptr=strtok(buf," ");
+	z1=atof(wptr);
+	wptr=strtok(NULL," ");
+	z2=atof(wptr);
+	wptr=strtok(NULL," ");
+	z3=atof(wptr);
+
+	/* norm */
+	normx=sqrt(x1*x1+x2*x2+x3*x3);
+	normy=sqrt(y1*y1+y2*y2+y3*y3);
+	normz=sqrt(z1*z1+z2*z2+z3*z3);
+
+	/* basis in given basis */
+	X1=(x1*x1+x2*x2+x3*x3)/normx;
+	X2=(y1*x1+y2*x2+y3*x3)/normy;
+	X3=(z1*x1+z2*x2+z3*x3)/normz;
+
+	Y1=(x1*y1+x2*y2+x3*y3)/normx;
+	Y2=(y1*y1+y2*y2+y3*y3)/normy;
+	Y3=(z1*y1+z2*y2+z3*y3)/normz;
+
+	Z1=(x1*z1+x2*z2+x3*z3)/normx;
+	Z2=(y1*z1+y2*z2+y3*z3)/normy;
+	Z3=(z1*z1+z2*z2+z3*z3)/normz;
+
+	printf("Basis expressed by itself:\n");
+	printf("     %f     %f     %f\n",X1,Y1,Z1);
+	printf(" x = %f y = %f z = %f\n",X2,Y2,Z2);
+	printf("     %f     %f     %f\n",X3,Y3,Z3);
+
+	/* transformed basis */
+	x_1=X1;
+	x_2=costheta*X2-sintheta*X3;
+	x_3=sintheta*X2+costheta*X3;
+
+	y_1=Y1;
+	y_2=costheta*Y2-sintheta*Y3;
+	y_3=sintheta*Y2+costheta*Y3;
+
+	z_1=Z1;
+	z_2=costheta*Z2-sintheta*Z3;
+	z_3=sintheta*Z2+costheta*Z3;
+
+	printf("Transformed basis in the given basis:\n");
+	printf("     %f     %f     %f\n",x_1,y_1,z_1);
+	printf(" x = %f y = %f z = %f\n",x_2,y_2,z_2);
+	printf("     %f     %f     %f\n",x_3,y_3,z_3);
+
+	/* transformed basis in cartesian coordinates */
+	X1=(x1/normx*x_1+y1/normy*x_2+z1/normz*x_3);
+	X2=(x2/normx*x_1+y2/normy*x_2+z2/normz*x_3);
+	X3=(x3/normx*x_1+y3/normy*x_2+z3/normz*x_3);
+
+	Y1=(x1/normx*y_1+y1/normy*y_2+z1/normz*y_3);
+	Y2=(x2/normx*y_1+y2/normy*y_2+z2/normz*y_3);
+	Y3=(x3/normx*y_1+y3/normy*y_2+z3/normz*y_3);
+
+	Z1=(x1/normx*z_1+y1/normy*z_2+z1/normz*z_3);
+	Z2=(x2/normx*z_1+y2/normy*z_2+z2/normz*z_3);
+	Z3=(x3/normx*z_1+y3/normy*z_2+z3/normz*z_3);
+
+	printf("Transformed basis in cartesian coordinates:\n");
+	printf("     %f     %f     %f\n",X1,Y1,Z1);
+	printf(" x = %f y = %f z = %f\n",X2,Y2,Z2);
+	printf("     %f     %f     %f\n",X3,Y3,Z3);
+
+	dprintf(poso," %f %f %f\n",X1,X2,X3);
+	dprintf(poso," %f %f %f\n",Y1,Y2,Y3);
+	dprintf(poso," %f %f %f\n",Z1,Z2,Z3);
+
+	// 6th line
+	cnt=get_line(posr,buf,256);
+	buf[cnt-1]='\n';
+	write(poso,buf,cnt);
+
+	// 7th line
+	cnt=get_line(posr,buf,256);
+	buf[cnt-1]='\n';
+	write(poso,buf,cnt);
+
+	// 8th line
+	cnt=get_line(posr,buf,256);
+	buf[cnt-1]='\n';
+	write(poso,buf,cnt);
+
+	while(1) {
+		cnt=get_line(posr,buf,256);
+		if(cnt<=0)
+			break;
+		wptr=strtok(buf," ");
+		x1=atof(wptr);
+		wptr=strtok(NULL," ");
+		x2=atof(wptr);
+		wptr=strtok(NULL," ");
+		x3=atof(wptr);
+
+		wptr=strtok(NULL," ");
+		t1=wptr[0];
+		wptr=strtok(NULL," ");
+		t2=wptr[0];
+		wptr=strtok(NULL," ");
+		t3=wptr[0];
+
+		X1=x1;
+		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);
+	}
+
+	close(posr);
+	close(poso);
+
+	printf("done!\n");
+
+	return 0;
+}
+