| 1 | ! **************************************************************
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| 2 | !
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| 3 | ! This file contains the subroutines: dihedr,valang
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| 4 | !
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| 5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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| 6 | ! Shura Hayryan, Chin-Ku
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| 7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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| 8 | ! Jan H. Meinke, Sandipan Mohanty
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| 9 | !
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| 10 | ! **************************************************************
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| 11 |
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| 12 | real*8 function dihedr(i1,i2,i3,i4)
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| 13 |
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| 14 | ! .............................................
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| 15 | ! PURPOSE: return dihedral angle (i1,i2,i3,i4)
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| 16 | ! [in rad.]
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| 17 | !
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| 18 | ! INPUT: i1,i2,i3,i4 - indices of four atoms
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| 19 | !
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| 20 | ! CALLS: none
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| 21 | ! .............................................
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| 22 |
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| 23 | include 'INCL.H'
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| 24 |
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| 25 | integer i1, i2, i3, i4
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| 26 |
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| 27 | double precision x1, y1, z1, x2, y2, z2, ux1,uy1, uz1, a, u, u1,
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| 28 | & u2, ux2, uy2, uz2
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| 29 |
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| 30 | x1=xat(i2)-xat(i1)
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| 31 | y1=yat(i2)-yat(i1)
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| 32 | z1=zat(i2)-zat(i1)
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| 33 | x2=xat(i3)-xat(i2)
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| 34 | y2=yat(i3)-yat(i2)
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| 35 | z2=zat(i3)-zat(i2)
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| 36 | ux1=y1*z2-z1*y2
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| 37 | uy1=z1*x2-x1*z2
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| 38 | uz1=x1*y2-y1*x2
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| 39 | x1=xat(i4)-xat(i3)
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| 40 | y1=yat(i4)-yat(i3)
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| 41 | z1=zat(i4)-zat(i3)
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| 42 | ux2=z1*y2-y1*z2
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| 43 | uy2=x1*z2-z1*x2
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| 44 | uz2=y1*x2-x1*y2
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| 45 |
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| 46 | u1=ux1*ux1+uy1*uy1+uz1*uz1
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| 47 | u2=ux2*ux2+uy2*uy2+uz2*uz2
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| 48 | u=u1*u2
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| 49 |
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| 50 | if (u.ne.zero) then
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| 51 | a=(ux1*ux2+uy1*uy2+uz1*uz2)/sqrt(u)
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| 52 | a=max(a,-one)
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| 53 | a=min(a,one)
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| 54 | dihedr=acos(a)
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| 55 | if (ux1*(uy2*z2-uz2*y2)+uy1*(uz2*x2-ux2*z2)+
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| 56 | & uz1*(ux2*y2-uy2*x2).lt.zero) dihedr =-dihedr
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| 57 | return
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| 58 | else
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| 59 | write (logString, '(a,4i5)')
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| 60 | & ' dihedr> Error in coordinates of atoms #: '
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| 61 | & ,i1,i2,i3,i4
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| 62 |
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| 63 | write (logString, *) 'stored coordinates are xvals :',
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| 64 | & xat(i1),xat(i2),xat(i3),xat(i4)
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| 65 | write (logString, *) 'yvals:', yat(i1),yat(i2),yat(i3),yat(i4)
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| 66 | write (logString, *) 'zvals:', zat(i1),zat(i2),zat(i3),zat(i4)
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| 67 | call outvar(0,'crash.var')
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| 68 | stop
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| 69 | endif
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| 70 |
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| 71 | end
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| 72 | ! ************************************
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| 73 | real*8 function valang(i1,i2,i3)
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| 74 |
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| 75 | ! .........................................
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| 76 | ! PURPOSE: return valence angle (i1,i2,i3)
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| 77 | ! [in rad.] with 'i2' as vertex
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| 78 | !
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| 79 | ! INPUT: i1,i2,i3 - indices of 3 atoms
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| 80 | !
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| 81 | ! CALLS: none
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| 82 | ! .............................................
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| 83 |
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| 84 | include 'INCL.H'
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| 85 |
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| 86 | integer i1, i2, i3
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| 87 |
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| 88 | double precision h1, h2, h3, x1, x2, x3, y1, y2, y3, x, y, u, a
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| 89 |
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| 90 | h1=xat(i2)
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| 91 | h2=yat(i2)
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| 92 | h3=zat(i2)
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| 93 | x1=xat(i1)-h1
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| 94 | x2=yat(i1)-h2
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| 95 | x3=zat(i1)-h3
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| 96 | y1=xat(i3)-h1
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| 97 | y2=yat(i3)-h2
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| 98 | y3=zat(i3)-h3
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| 99 |
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| 100 | x=x1*x1+x2*x2+x3*x3
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| 101 | y=y1*y1+y2*y2+y3*y3
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| 102 | u=x*y
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| 103 |
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| 104 | if (u.ne.zero) then
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| 105 |
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| 106 | a=(x1*y1+x2*y2+x3*y3)/sqrt(u)
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| 107 | a=max(a,-one)
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| 108 | a=min(a,one)
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| 109 | valang=acos(a)
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| 110 | return
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| 111 |
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| 112 | else
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| 113 | write (logString, '(a,3i5)')
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| 114 | & ' valang> Error in coordinates of atoms #: '
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| 115 | & ,i1,i2,i3
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| 116 | write (logString, *) 'stored coordinates are xvals :',
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| 117 | & xat(i1),xat(i2),xat(i3)
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| 118 | write (logString, *) 'yvals:', yat(i1),yat(i2),yat(i3)
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| 119 | write (logString, *) 'zvals:', zat(i1),zat(i2),zat(i3)
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| 120 | call outvar(0,'crash.var')
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| 121 | stop
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| 122 | endif
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| 123 |
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| 124 | end
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| 125 |
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