vasp_tools/tXp.c

   1 /*
   2  * tXp.c
   3  *
   4  * author: frank.zirkelbach@physik.uni-augsburg.de
   5  *
   6  */
   7
   8 #define _GNU_SOURCE
   9 #include <stdio.h>
  10 #include <stdlib.h>
  11 #include <sys/types.h>
  12 #include <sys/stat.h>
  13 #include <fcntl.h>
  14 #include <string.h>
  15 #include <unistd.h>
  16 #include <math.h>
  17
  18 int get_line(int fd,char *line,int max) {
  19
  20         int count,ret;
  21
  22         count=0;
  23
  24         while(1) {
  25                 if(count==max) return count;
  26                 ret=read(fd,line+count,1);
  27                 if(ret<=0) return ret;
  28                 if(line[count]=='\n') {
  29                         memset(line+count,0,max-count-1);
  30                         //line[count]='\0';
  31                         return count+1;
  32                 }
  33                 count+=1;
  34         }
  35 }
  36
  37
  38 int main(int argc,char **argv) {
  39
  40         double x1,x2,x3,y1,y2,y3,z1,z2,z3;
  41         double x_1,x_2,x_3,y_1,y_2,y_3,z_1,z_2,z_3;
  42         double X1,X2,X3,Y1,Y2,Y3,Z1,Z2,Z3;
  43         double theta;
  44         double costheta,sintheta;
  45         double normx,normy,normz;
  46         int posr,poso;
  47         char file[128],buf[256];
  48         char *wptr;
  49         char t1,t2,t3;
  50         int cnt;
  51
  52         posr=open("POSCAR",O_RDONLY);
  53         if(posr<0) {
  54                 perror("open POSCAR (read) file\n");
  55                 return posr;
  56         }
  57
  58         theta=(atof(argv[1])/180.0*M_PI);
  59         costheta=cos(theta);
  60         sintheta=sin(theta);
  61
  62         snprintf(file,127,"POSCAR.X%f",theta);
  63         poso=open(file,O_WRONLY|O_CREAT);
  64         if(poso<0) {
  65                 perror("open POSCAR (write) file\n");
  66                 return poso;
  67         }
  68
  69         // first line
  70         cnt=get_line(posr,buf,256);
  71         buf[cnt-1]='\n';
  72         write(poso,buf,cnt);
  73
  74         // second line
  75         cnt=get_line(posr,buf,256);
  76         buf[cnt-1]='\n';
  77         write(poso,buf,cnt);
  78
  79         // basis
  80         cnt=get_line(posr,buf,256);
  81         wptr=strtok(buf," ");
  82         x1=atof(wptr);
  83         wptr=strtok(NULL," ");
  84         x2=atof(wptr);
  85         wptr=strtok(NULL," ");
  86         x3=atof(wptr);
  87
  88         cnt=get_line(posr,buf,256);
  89         wptr=strtok(buf," ");
  90         y1=atof(wptr);
  91         wptr=strtok(NULL," ");
  92         y2=atof(wptr);
  93         wptr=strtok(NULL," ");
  94         y3=atof(wptr);
  95
  96         cnt=get_line(posr,buf,256);
  97         wptr=strtok(buf," ");
  98         z1=atof(wptr);
  99         wptr=strtok(NULL," ");
 100         z2=atof(wptr);
 101         wptr=strtok(NULL," ");
 102         z3=atof(wptr);
 103
 104         /* norm */
 105         normx=sqrt(x1*x1+x2*x2+x3*x3);
 106         normy=sqrt(y1*y1+y2*y2+y3*y3);
 107         normz=sqrt(z1*z1+z2*z2+z3*z3);
 108
 109         /* basis in given basis */
 110         X1=(x1*x1+x2*x2+x3*x3)/normx;
 111         X2=(y1*x1+y2*x2+y3*x3)/normy;
 112         X3=(z1*x1+z2*x2+z3*x3)/normz;
 113
 114         Y1=(x1*y1+x2*y2+x3*y3)/normx;
 115         Y2=(y1*y1+y2*y2+y3*y3)/normy;
 116         Y3=(z1*y1+z2*y2+z3*y3)/normz;
 117
 118         Z1=(x1*z1+x2*z2+x3*z3)/normx;
 119         Z2=(y1*z1+y2*z2+y3*z3)/normy;
 120         Z3=(z1*z1+z2*z2+z3*z3)/normz;
 121
 122         printf("Basis expressed by itself:\n");
 123         printf("     %f     %f     %f\n",X1,Y1,Z1);
 124         printf(" x = %f y = %f z = %f\n",X2,Y2,Z2);
 125         printf("     %f     %f     %f\n",X3,Y3,Z3);
 126
 127         /* transformed basis */
 128         x_1=X1;
 129         x_2=costheta*X2-sintheta*X3;
 130         x_3=sintheta*X2+costheta*X3;
 131
 132         y_1=Y1;
 133         y_2=costheta*Y2-sintheta*Y3;
 134         y_3=sintheta*Y2+costheta*Y3;
 135
 136         z_1=Z1;
 137         z_2=costheta*Z2-sintheta*Z3;
 138         z_3=sintheta*Z2+costheta*Z3;
 139
 140         printf("Transformed basis in the given basis:\n");
 141         printf("     %f     %f     %f\n",x_1,y_1,z_1);
 142         printf(" x = %f y = %f z = %f\n",x_2,y_2,z_2);
 143         printf("     %f     %f     %f\n",x_3,y_3,z_3);
 144
 145         /* transformed basis in cartesian coordinates */
 146         X1=(x1/normx*x_1+y1/normy*x_2+z1/normz*x_3);
 147         X2=(x2/normx*x_1+y2/normy*x_2+z2/normz*x_3);
 148         X3=(x3/normx*x_1+y3/normy*x_2+z3/normz*x_3);
 149
 150         Y1=(x1/normx*y_1+y1/normy*y_2+z1/normz*y_3);
 151         Y2=(x2/normx*y_1+y2/normy*y_2+z2/normz*y_3);
 152         Y3=(x3/normx*y_1+y3/normy*y_2+z3/normz*y_3);
 153
 154         Z1=(x1/normx*z_1+y1/normy*z_2+z1/normz*z_3);
 155         Z2=(x2/normx*z_1+y2/normy*z_2+z2/normz*z_3);
 156         Z3=(x3/normx*z_1+y3/normy*z_2+z3/normz*z_3);
 157
 158         printf("Transformed basis in cartesian coordinates:\n");
 159         printf("     %f     %f     %f\n",X1,Y1,Z1);
 160         printf(" x = %f y = %f z = %f\n",X2,Y2,Z2);
 161         printf("     %f     %f     %f\n",X3,Y3,Z3);
 162
 163         dprintf(poso," %f %f %f\n",X1,X2,X3);
 164         dprintf(poso," %f %f %f\n",Y1,Y2,Y3);
 165         dprintf(poso," %f %f %f\n",Z1,Z2,Z3);
 166
 167         // 6th line
 168         cnt=get_line(posr,buf,256);
 169         buf[cnt-1]='\n';
 170         write(poso,buf,cnt);
 171
 172         // 7th line
 173         cnt=get_line(posr,buf,256);
 174         buf[cnt-1]='\n';
 175         write(poso,buf,cnt);
 176
 177         // 8th line
 178         cnt=get_line(posr,buf,256);
 179         buf[cnt-1]='\n';
 180         write(poso,buf,cnt);
 181
 182         while(1) {
 183                 cnt=get_line(posr,buf,256);
 184                 if(cnt<=0)
 185                         break;
 186                 wptr=strtok(buf," ");
 187                 x1=atof(wptr);
 188                 wptr=strtok(NULL," ");
 189                 x2=atof(wptr);
 190                 wptr=strtok(NULL," ");
 191                 x3=atof(wptr);
 192
 193                 wptr=strtok(NULL," ");
 194                 t1=wptr[0];
 195                 wptr=strtok(NULL," ");
 196                 t2=wptr[0];
 197                 wptr=strtok(NULL," ");
 198                 t3=wptr[0];
 199
 200                 X1=x1;
 201                 X2=costheta*x2+sintheta*x3;
 202                 X3=costheta*x3-sintheta*x2;
 203
 204                 /* check! */
 205                 double tmp1,tmp2,tmp3;
 206                 tmp1=(X1*x_1+X2*y_1+X3*z_1)/normx;
 207                 tmp2=(X1*x_2+X2*y_2+X3*z_2)/normy;
 208                 tmp3=(X1*x_3+X2*y_3+X3*z_3)/normz;
 209                 printf("%f %f %f - %f %f %f | %f %f %f\n",
 210                        x1,x2,x3,tmp1,tmp2,tmp3,x1-tmp1,x2-tmp2,x3-tmp3);
 211
 212                 dprintf(poso," %f %f %f %c %c %c\n",X1,X2,X3,t1,t2,t3);
 213         }
 214
 215         close(posr);
 216         close(poso);
 217
 218         printf("done!\n");
 219
 220         return 0;
 221 }
 222