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#define PI 3.1415926535897932384626
#include <stdio.h>
#include <math.h>
#include <stdlib.h>
#include <string.h>
void fnjoint();
void chcp();
double sgn();
void ATV(double atvx[15],double atvy[15], double atvz[15],
double tvx[5],double tvy[5],double tvz[5]);
main()
{
static int atomnum,n,i,j,k,l,m,i1,i2,j1,j2;
static double za0,za1,za2,za3;
static double ka1,ka2,ka3,al,be,ga,c1,c2,c3,s2,s3;
static double **xyz,rxyz[10],tvxyz[5][4];
static double tvx[5],tvy[5],tvz[5];
static double atvx[15],atvy[15],atvz[15];
static double la1,la2,la3,ang1,ang2,ang3;
static double r,dx,dy,dz;
static char Name[100];
/*----------- input data ------------------------------------*/
scanf("%lf %lf %lf",&tvx[1],&tvy[1],&tvz[1]);
scanf("%lf %lf %lf",&tvx[2],&tvy[2],&tvz[2]);
scanf("%lf %lf %lf",&tvx[3],&tvy[3],&tvz[3]);
scanf("%i",&atomnum);
xyz = (double**)malloc(sizeof(double*)*(atomnum+1));
for (i=0; i<=atomnum; i++){
xyz[i] = (double*)malloc(sizeof(double)*4);
}
ATV(atvx,atvy,atvz,tvx,tvy,tvz);
for (i=1; i<=atomnum; i++){
scanf("%lf %s %lf %lf %lf",&za0,&Name,&za1,&za2,&za3);
xyz[i][0] = za0;
xyz[i][1] = za1*tvx[1] + za2*tvx[2] + za3*tvx[3];
xyz[i][2] = za1*tvy[1] + za2*tvy[2] + za3*tvy[3];
xyz[i][3] = za1*tvz[1] + za2*tvz[2] + za3*tvz[3];
printf("%4d %3s %16.12f %16.12f %16.12f\n",
i,Name,xyz[i][1],xyz[i][2],xyz[i][3]);
}
/***************************
distance between two atoms
***************************/
/*
for (i=1; i<=atomnum; i++){
for (j=1; j<=atomnum; j++){
if (i!=j){
dx = xyz[i][1] - xyz[j][1];
dy = xyz[i][2] - xyz[j][2];
dz = xyz[i][3] - xyz[j][3];
r = sqrt(dx*dx + dy*dy + dz*dz);
printf("Atoms %4d and %4d R=%15.12f\n",i,j,r);
}
}
}
*/
/* freeing of array */
for (i=0; i<=atomnum; i++){
free(xyz[i]);
}
free(xyz);
}
void ATV(double atvx[15],double atvy[15], double atvz[15],
double tvx[5],double tvy[5],double tvz[5])
{
atvx[0] = 0;
atvy[0] = 0;
atvz[0] = 0;
atvx[1] = tvx[1];
atvy[1] = tvy[1];
atvz[1] = tvz[1];
atvx[2] = tvx[2];
atvy[2] = tvy[2];
atvz[2] = tvz[2];
atvx[3] = tvx[3];
atvy[3] = tvy[3];
atvz[3] = tvz[3];
atvx[4] = tvx[1] + tvx[3];
atvy[4] = tvy[1] + tvy[3];
atvz[4] = tvz[1] + tvz[3];
atvx[5] = tvx[1] - tvx[3];
atvy[5] = tvy[1] - tvy[3];
atvz[5] = tvz[1] - tvz[3];
atvx[6] = tvx[1] + tvx[2];
atvy[6] = tvy[1] + tvy[2];
atvz[6] = tvz[1] + tvz[2];
atvx[7] = tvx[1] - tvx[2];
atvy[7] = tvy[1] - tvy[2];
atvz[7] = tvz[1] - tvz[2];
atvx[8] = tvx[2] + tvx[3];
atvy[8] = tvy[2] + tvy[3];
atvz[8] = tvz[2] + tvz[3];
atvx[9] = tvx[2] - tvx[3];
atvy[9] = tvy[2] - tvy[3];
atvz[9] = tvz[2] - tvz[3];
atvx[10] = tvx[1] + tvx[2] + tvx[3];
atvy[10] = tvy[1] + tvy[2] + tvy[3];
atvz[10] = tvz[1] + tvz[2] + tvz[3];
atvx[11] = -tvx[1] + tvx[2] + tvx[3];
atvy[11] = -tvy[1] + tvy[2] + tvy[3];
atvz[11] = -tvz[1] + tvz[2] + tvz[3];
atvx[12] = tvx[1] - tvx[2] + tvx[3];
atvy[12] = tvy[1] - tvy[2] + tvy[3];
atvz[12] = tvz[1] - tvz[2] + tvz[3];
atvx[13] = tvx[1] + tvx[2] - tvx[3];
atvy[13] = tvy[1] + tvy[2] - tvy[3];
atvz[13] = tvz[1] + tvz[2] - tvz[3];
}
void fnjoint(char name1[100],char name2[100],char name3[100])
{
static char name4[100];
char *f1 = name1,
*f2 = name2,
*f3 = name3,
*f4 = name4;
while(*f1)
{
*f4 = *f1;
*f1++;
*f4++;
}
while(*f2)
{
*f4 = *f2;
*f2++;
*f4++;
}
while(*f3)
{
*f4 = *f3;
*f3++;
*f4++;
}
*f4 = *f3;
chcp(name3,name4);
}
void chcp(char name1[100],char name2[100])
{
char *f1 = name1,
*f2 = name2;
while(*f2)
{
*f1 = *f2;
*f1++;
*f2++;
}
*f1 = *f2;
}
double sgn(double nu)
{
double result;
if (nu<0)
result = -1;
else
result = 1;
return result;
}
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