1c 2c 3c ################################################### 4c ## COPYRIGHT (C) 1992 by Jay William Ponder ## 5c ## All Rights Reserved ## 6c ################################################### 7c 8c ################################################################ 9c ## ## 10c ## module boxes -- periodic boundary condition parameters ## 11c ## ## 12c ################################################################ 13c 14c 15c xbox length of a-axis of periodic box in Angstroms 16c ybox length of b-axis of periodic box in Angstroms 17c zbox length of c-axis of periodic box in Angstroms 18c alpha angle between b- and c-axes of box in degrees 19c beta angle between a- and c-axes of box in degrees 20c gamma angle between a- and b-axes of box in degrees 21c xbox2 half of the a-axis length of periodic box 22c ybox2 half of the b-axis length of periodic box 23c zbox2 half of the c-axis length of periodic box 24c box34 three-fourths axis length of truncated octahedron 25c volbox volume in Ang**3 of the periodic box 26c alpha_sin sine of the alpha periodic box angle 27c alpha_cos cosine of the alpha periodic box angle 28c beta_sin sine of the beta periodic box angle 29c beta_cos cosine of the beta periodic box angle 30c gamma_sin sine of the gamma periodic box angle 31c gamma_cos cosine of the gamma periodic box angle 32c beta_term term used in generating triclinic box 33c gamma_term term used in generating triclinic box 34c lvec real space lattice vectors as matrix rows 35c recip reciprocal lattice vectors as matrix columns 36c orthogonal flag to mark periodic box as orthogonal 37c monoclinic flag to mark periodic box as monoclinic 38c triclinic flag to mark periodic box as triclinic 39c octahedron flag to mark box as truncated octahedron 40c dodecadron flag to mark box as rhombic dodecahedron 41c nonprism flag to mark octahedron or dodecahedron 42c spacegrp space group symbol for the unit cell type 43c 44c 45 module boxes 46 implicit none 47 real*8 xbox,ybox,zbox 48 real*8 alpha,beta,gamma 49 real*8 xbox2,ybox2,zbox2 50 real*8 box34,volbox 51 real*8 alpha_sin 52 real*8 alpha_cos 53 real*8 beta_sin 54 real*8 beta_cos 55 real*8 gamma_sin 56 real*8 gamma_cos 57 real*8 beta_term 58 real*8 gamma_term 59 real*8 lvec(3,3) 60 real*8 recip(3,3) 61 logical orthogonal 62 logical monoclinic 63 logical triclinic 64 logical octahedron 65 logical dodecadron 66 logical nonprism 67 character*10 spacegrp 68 save 69 end 70