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! This file is part of xtb.
! SPDX-Identifier: LGPL-3.0-or-later
!
! xtb is free software: you can redistribute it and/or modify it under
! the terms of the GNU Lesser General Public License as published by
! the Free Software Foundation, either version 3 of the License, or
! (at your option) any later version.
!
! xtb is distributed in the hope that it will be useful,
! but WITHOUT ANY WARRANTY; without even the implied warranty of
! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
! GNU Lesser General Public License for more details.
!
! You should have received a copy of the GNU Lesser General Public License
! along with xtb. If not, see <https://www.gnu.org/licenses/>.
module test_docking
use testdrive, only : new_unittest, unittest_type, error_type, check_ => check, test_failed
implicit none
private
public :: collect_docking
contains
!> Collect all exported unit tests
subroutine collect_docking(testsuite)
!> Collection of tests
type(unittest_type), allocatable, intent(out) :: testsuite(:)
testsuite = [ &
new_unittest("eth_wat", test_dock_eth_wat)]!, &
! new_unittest("ellips", test_iff_ellips), &
! ]
end subroutine collect_docking
subroutine test_dock_eth_wat(error)
use xtb_type_environment, only: TEnvironment, init
use xtb_mctc_accuracy, only: wp
use xtb_type_environment, only: TEnvironment
use xtb_type_molecule
use xtb_setparam, only: initrand
use xtb_mctc_systools
use xtb_setmod
use xtb_docking_set_module
use xtb_docking_param
use xtb_iff_iffini, only: init_iff
use xtb_iff_iffprepare, only: precomp
use xtb_iff_iffenergy
use xtb_docking_search_nci, only: docking_search
use xtb_mctc_systools
use xtb_iff_data, only: TIFFData
type(error_type), allocatable, intent(out) :: error
!> All important variables stored here
type(TIFFData) :: iff_data
real(wp),parameter :: thr = 1.0e-6_wp
real(wp) :: icoord0(6),icoord(6)
integer :: n1
integer :: at1(9)
real(wp) :: xyz1(3,9)
integer :: n2
integer :: at2(3)
real(wp) :: xyz2(3,3)
integer,parameter :: n = 12
integer :: at(n)
real(wp) :: xyz(3,n)
real(wp) :: molA_e, molB_e
logical, parameter :: restart = .false.
type(TMolecule) :: molA,molB,comb
real(wp) :: r(3),e
integer :: i, j, k
type(TEnvironment) :: env
character(len=:), allocatable :: fnam
logical :: exist
n1 = 9
at1 = [6,6,1,1,1,1,8,1,1]
xyz1 = reshape(&
&[-10.23731657240310_wp, 4.49526140160057_wp,-0.01444418438295_wp, &
& -8.92346521409264_wp, 1.93070071439448_wp,-0.06395255870166_wp, &
& -11.68223026601517_wp, 4.59275319594179_wp,-1.47773402464476_wp, &
& -8.87186386250594_wp, 5.99323351202269_wp,-0.34218865473603_wp, &
& -11.13173905821587_wp, 4.79659470137971_wp, 1.81087156124027_wp, &
& -8.00237319881732_wp, 1.64827398274591_wp,-1.90766384850460_wp, &
& -10.57950417459641_wp,-0.08678859323640_wp, 0.45375344239209_wp, &
& -7.47634978432660_wp, 1.83563324786661_wp, 1.40507877109963_wp, &
& -11.96440476139715_wp,-0.02296384600667_wp,-0.72783557254661_wp],&
& shape(xyz1))
n2 = 3
at2 = [8,1,1]
xyz2 = reshape(&
&[-14.55824225787638_wp, 0.85763330814882_wp, 0.00000000000000_wp, &
& -12.72520790897730_wp, 0.85763330814882_wp, 0.00000000000000_wp, &
& -15.16924740842229_wp,-0.86379381534203_wp,-0.15285994688912_wp],&
& shape(xyz2))
call init(env)
call init(molA, at1, xyz1)
call init(molB, at2, xyz2)
call iff_data%allocateIFFData(molA%n, molB%n)
call initrand
call set_iff_param
fnam = 'xtblmoinfo'
set%pr_local = .false.
call precomp(env, iff_data, molA, molA_e, 1)
call check_(error, molA_e,-11.3943358674_wp, thr=thr)
call precomp(env, iff_data, molB, molB_e, 2)
call env%checkpoint("LMO computation failed")
call cmadock(molA%n, molA%n, molA%at, molA%xyz, r)
do i = 1, 3
molA%xyz(i, 1:molA%n) = molA%xyz(i, 1:molA%n) - r(i)
end do
call cmadock(molB%n, molB%n, molB%at, molB%xyz, r)
do i = 1, 3
molB%xyz(i, 1:molB%n) = molB%xyz(i, 1:molB%n) - r(i)
end do
call init_iff(env, iff_data%n1, iff_data%n2, iff_data%at1, iff_data%at2,&
& iff_data%neigh, iff_data%xyz1, iff_data%xyz2, iff_data%q1, &
& iff_data%q2, iff_data%c6ab, iff_data%z1, iff_data%z2,&
& iff_data%cprob, iff_data%nlmo1, iff_data%nlmo2, iff_data%lmo1, iff_data%lmo2,&
& iff_data%qdr1, iff_data%qdr2, iff_data%rlmo1, iff_data%rlmo2,&
& iff_data%cn1, iff_data%cn2, iff_data%alp1, iff_data%alp2, iff_data%alpab,&
& iff_data%den1, iff_data%den2, iff_data%gab1, iff_data%gab2, iff_data%qcm1,&
& iff_data%qcm2, iff_data%n, iff_data%at, iff_data%xyz, iff_data%q, icoord, icoord0,&
& .false.)
call check_(error, icoord(1) ,-4.5265_wp, thr=1.0e-3_wp)
call env%checkpoint("Initializing xtb-IFF failed.")
call iff_e(env, iff_data%n, iff_data%n1, iff_data%n2, iff_data%at1, iff_data%at2,&
& iff_data%neigh, iff_data%xyz1, iff_data%xyz2, iff_data%q1, iff_data%q2,&
& iff_data%c6ab, iff_data%z1, iff_data%z2,&
& iff_data%nlmo1, iff_data%nlmo2, iff_data%lmo1, iff_data%lmo2, &
& iff_data%rlmo1, iff_data%rlmo2,&
& iff_data%qdr1, iff_data%qdr2, iff_data%cn1, iff_data%cn2, iff_data%alp1, &
& iff_data%alp2, iff_data%alpab, iff_data%qct1, iff_data%qct2, &
& iff_data%den1, iff_data%den2, iff_data%gab1, iff_data%gab2, &
& set%verbose, 0, e, icoord)
call check_(error, e,0.07745330953243718_wp, thr=thr)
call env%checkpoint("xtb-IFF sp computation failed")
call set_optlvl(env) !Sets the optimization level for search in global parameters
! call docking_search(env, molA, molB, n, n1, n2, at1, at2, neigh, xyz1,&
! & xyz2, q1, q2, c6ab, z1, z2,&
! &nlmo1, nlmo2, lmo1, lmo2, rlmo1, rlmo2,&
! &qdr1, qdr2, cn1, cn2, alp1, alp2, alpab, qct1, qct2,&
! &den1, den2, gab1, gab2, molA_e, molB_e,&
! &cprob, e, icoord, comb)
! call env%checkpoint("Docking algorithm failed")
! call check_(error, calc%topo%nbond,6)
!
! call check_(error, res_gff%e_total,-0.76480130317838_wp, thr=thr)
call molA%deallocate
call molB%deallocate
end subroutine test_dock_eth_wat
end module test_docking
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