module faces interface subroutine CAtrace(nres,thecoord,CAatomnumber,theCA) use defs integer(i4b), intent(in) :: nres real(dp), dimension(:,:), intent(in) :: thecoord ! angstroms integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(out) :: theCA end subroutine end interface interface subroutine denature(nres,numberofatoms,kindofatom, & resnum,coord,CAatomnumber, & pdbCA,ndenaturing,ndone, & intervalnum,den_angle_scale,rmsdistance, & ndensweep,denlogfile,mydenoutfile) use defs integer(i4b), intent(in) :: nres,numberofatoms character(len=4), dimension(:,:), intent(in) :: kindofatom integer(i4b),dimension(:), intent(in) :: resnum real(dp), dimension(:,:), intent(inout) :: coord ! angstroms integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(in) :: pdbCA integer(i4b), intent(in) :: ndenaturing,ndone,intervalnum real(dp), intent(in) :: den_angle_scale real(dp), intent(out) :: rmsdistance integer(i4b), intent(out) :: ndensweep character(len=*), intent(in) :: denlogfile,mydenoutfile end subroutine denature end interface interface subroutine distance(nres,CA,pdbCA,rmsdistance) use defs integer(i4b), intent(in) :: nres real(dp), dimension(:,:), intent(in) :: CA,pdbCA real(dp), intent(out) :: rmsdistance end subroutine distance end interface interface subroutine phi_rot(amino,coord,dphi,CAatomnumber,numberofatoms) use defs integer(i4b), intent(in) :: amino real(dp), dimension(:,:), intent(inout) :: coord real(dp), intent(in) :: dphi integer(i4b), dimension(:), intent(in) :: CAatomnumber integer(i4b), intent(in) :: numberofatoms end subroutine phi_rot end interface interface subroutine psi_rot(amino,coord,dpsi,Caatomnumber,numberofatoms) use defs integer(i4b), intent(in) :: amino real(dp), dimension(:,:), intent(inout) :: coord real(dp), intent(in) :: dpsi integer(i4b), dimension(:), intent(in) :: Caatomnumber integer(i4b), intent(in) :: numberofatoms end subroutine psi_rot end interface interface subroutine readpdb(nameofpdb,numberofatoms,kindofatom, & resnum,coord,CAatomnumber) use defs character(len=*),intent(in) :: nameofpdb integer(i4b),intent(in) :: numberofatoms character(len=4),dimension(:,:),intent(out) :: kindofatom integer(i4b),dimension(:),intent(out) :: resnum real(dp),dimension(:,:),intent(out) :: coord integer(i4b), dimension(:), intent(out) :: Caatomnumber end subroutine readpdb end interface interface subroutine phipropro(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs; use noses; implicit none integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta ! actual random angle scale integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine phipropro end interface interface subroutine pro12psi(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs; use eyes; implicit none integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine pro12psi end interface interface subroutine pro123psi(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs; use eyes; implicit none integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine pro123psi end interface interface subroutine psi_quiver(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine psi_quiver end interface interface subroutine phi_tremble(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine phi_tremble end interface interface subroutine phipro(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta ! actual random angle scale integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine phipro end interface interface subroutine pro2psi(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine pro2psi end interface interface subroutine pro1psi(residue,numberofatoms,dtheta,CAatomnumber,coord) use defs integer(i4b), intent(in) :: residue,numberofatoms real(dp), intent(in) :: dtheta integer(i4b), dimension(:), intent(in) :: CAatomnumber real(dp), dimension(:,:), intent(inout) :: coord end subroutine pro1psi end interface interface subroutine writepdb(pdbfilename,numberatoms,kindofatom, & resnum,coord) use defs character(len=*),intent(in) :: pdbfilename integer(i4b),intent(in) :: numberatoms character(len=4),dimension(:,:),intent(in) :: kindofatom integer(i4b),dimension(:),intent(in) :: resnum real(dp),dimension(:,:),intent(in) :: coord ! in angstroms end subroutine writepdb end interface end module faces