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polypro

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voleyes: ½ð±Ò+5, ¡ï¡ï¡ïºÜÓаïÖú 2014-09-26 11:46:58
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2Â¥2014-09-24 20:42:16
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voleyes

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ÒýÓûØÌû:
2Â¥: Originally posted by polypro at 2014-09-24 20:42:16
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лл£¬³ÌÐòÄÜ·ñ·¢¸øÎÒ  okakasdu@126.com
3Â¥2014-09-26 11:49:27
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polypro

ľ³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
3Â¥: Originally posted by voleyes at 2014-09-26 11:49:27
лл£¬³ÌÐòÄÜ·ñ·¢¸øÎÒ  okakasdu@126.com...

!!rotate atoms from iatom0 to iatom1     
do i=iatom0,iatom1   
        x=xx(i)
        y=yy(i)
        z=zz(i)
        call rotate_matrix2(x,y,z,ax,ay,az,xi,yi,zi,angg)  !C
        xx(i)=x
        yy(i)=y
        zz(i)=z        
     enddo
  subroutine rotate_matrix2(x,y,z,ax,ay,az,xi,yi,zi,an) !rotate (x,y,z) with origin (ax,ay,az) around axis (xi,yi,zi) with angle an
    implicit none
    real x,y,z,ax,ay,az,xi,yi,zi,an
    real r,r12,r23,r13,rcor
    real xr,yr,zr
    real x0,y0,z0    !!only use in test
    integer i,j,k
r=sqrt(xi*xi+yi*yi+zi*zi)
if(r<0.1)goto 101
x0=x
y0=y
x0=z
xi=xi/r
yi=yi/r
zi=zi/r
r12=xi*xi+yi*yi
r23=yi*yi+zi*zi
r13=xi*xi+zi*zi
rcor=xi*x+yi*y+zi*z
xr=ax*r23+xi*(-ay*yi-az*zi+rcor)+((x-ax)*r23+xi*(ay*yi+az*zi-yi*y-zi*z))*cos(an)+(ay*zi-az*yi-zi*y+yi*z)*sin(an)
yr=ay*r13+yi*(-ax*xi-az*zi+rcor)+((y-ay)*r13+yi*(ax*xi+az*zi-xi*x-zi*z))*cos(an)+(-ax*zi+az*xi+zi*x-xi*z)*sin(an)
zr=az*r12+zi*(-ax*xi-ay*yi+rcor)+((z-az)*r12+zi*(ax*xi+ay*yi-xi*x-yi*y))*cos(an)+(ax*yi-ay*xi-yi*x+xi*y)*sin(an)
x=xr
y=yr
z=zr
!if(abs(x)+abs(y)+abs(z)<0.001)then
!   print*,"warning",xi,yi,zi,r,x,y,z,an,x0,y0,z0
!endif
101 continue
  end subroutine rotate_matrix2
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4Â¥2014-09-27 21:07:41
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