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1 : !--------------------------------------------------------------------------------------------------! 2 : ! CP2K: A general program to perform molecular dynamics simulations ! 3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> ! 4 : ! ! 5 : ! SPDX-License-Identifier: GPL-2.0-or-later ! 6 : !--------------------------------------------------------------------------------------------------! 7 : 8 : ! ************************************************************************************************** 9 : !> \author teo 10 : ! ************************************************************************************************** 11 : MODULE qmmm_ff_fist 12 : 13 : USE kinds, ONLY: default_string_length 14 : #include "./base/base_uses.f90" 15 : 16 : IMPLICIT NONE 17 : PRIVATE 18 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_ff_fist' 19 : 20 : PUBLIC :: qmmm_ff_precond_only_qm 21 : 22 : CONTAINS 23 : 24 : ! ************************************************************************************************** 25 : !> \brief This function handles the atom names and modifies 26 : !> the "_QM_" prefix, in order to find the parameters 27 : !> and return .TRUE. if all input labels belong to QM atoms 28 : !> \param id1 ... 29 : !> \param id2 ... 30 : !> \param id3 ... 31 : !> \param id4 ... 32 : !> \param is_link ... 33 : !> \return ... 34 : !> \par History 35 : !> 11.2004 created [tlaino] 36 : !> \author Teodoro Laino 37 : ! ************************************************************************************************** 38 3318731 : FUNCTION qmmm_ff_precond_only_qm(id1, id2, id3, id4, is_link) RESULT(only_qm) 39 : CHARACTER(LEN=default_string_length), & 40 : INTENT(INOUT) :: id1 41 : CHARACTER(LEN=default_string_length), & 42 : INTENT(INOUT), OPTIONAL :: id2, id3, id4 43 : LOGICAL, INTENT(OUT), OPTIONAL :: is_link 44 : LOGICAL :: only_qm 45 : 46 : CHARACTER(LEN=default_string_length) :: tmp 47 : INTEGER :: j, my_index 48 : LOGICAL :: my_link 49 : 50 3318731 : only_qm = .FALSE. 51 3318731 : my_link = .FALSE. 52 3379073 : DO WHILE (INDEX(id1, "_QM_") /= 0) 53 60342 : my_link = qmmm_ff_precond_only_link(id1) .OR. my_link 54 60342 : my_index = INDEX(id1, "_QM_") + LEN_TRIM("_QM_") 55 60342 : only_qm = .TRUE. 56 60342 : tmp = TRIM(id1(my_index:)) 57 4887702 : clean_string_1: DO j = 1, default_string_length 58 4887702 : id1(j:j) = " " 59 : END DO clean_string_1 60 60342 : id1 = TRIM(tmp) 61 : END DO 62 : 63 3318731 : IF (PRESENT(id2)) THEN 64 1184634 : IF (INDEX(id2, "_QM_") == 0) only_qm = .FALSE. 65 1291148 : DO WHILE (INDEX(id2, "_QM_") /= 0) 66 106514 : my_link = qmmm_ff_precond_only_link(id2) .OR. my_link 67 106514 : my_index = INDEX(id2, "_QM_") + LEN_TRIM("_QM_") 68 106514 : tmp = TRIM(id2(my_index:)) 69 8627634 : clean_string_2: DO j = 1, default_string_length 70 8627634 : id2(j:j) = " " 71 : END DO clean_string_2 72 106514 : id2 = TRIM(tmp) 73 : END DO 74 : END IF 75 : 76 3318731 : IF (PRESENT(id3)) THEN 77 498273 : IF (INDEX(id3, "_QM_") == 0) only_qm = .FALSE. 78 507093 : DO WHILE (INDEX(id3, "_QM_") /= 0) 79 8820 : my_link = qmmm_ff_precond_only_link(id3) .OR. my_link 80 8820 : my_index = INDEX(id3, "_QM_") + LEN_TRIM("_QM_") 81 8820 : tmp = TRIM(id3(my_index:)) 82 714420 : clean_string_3: DO j = 1, default_string_length 83 714420 : id3(j:j) = " " 84 : END DO clean_string_3 85 8820 : id3 = TRIM(tmp) 86 : END DO 87 : END IF 88 : 89 3318731 : IF (PRESENT(id4)) THEN 90 174879 : IF (INDEX(id4, "_QM_") == 0) only_qm = .FALSE. 91 178397 : DO WHILE (INDEX(id4, "_QM_") /= 0) 92 3518 : my_link = qmmm_ff_precond_only_link(id4) .OR. my_link 93 3518 : my_index = INDEX(id4, "_QM_") + LEN_TRIM("_QM_") 94 3518 : tmp = TRIM(id4(my_index:)) 95 284958 : clean_string_4: DO j = 1, default_string_length 96 284958 : id4(j:j) = " " 97 : END DO clean_string_4 98 3518 : id4 = TRIM(tmp) 99 : END DO 100 : END IF 101 : 102 3318731 : IF (PRESENT(is_link)) is_link = my_link 103 : 104 3318731 : END FUNCTION qmmm_ff_precond_only_qm 105 : 106 : ! ************************************************************************************************** 107 : !> \brief ... 108 : !> \param id1 ... 109 : !> \return ... 110 : ! ************************************************************************************************** 111 179194 : FUNCTION qmmm_ff_precond_only_link(id1) RESULT(is_link) 112 : CHARACTER(LEN=default_string_length), & 113 : INTENT(INOUT) :: id1 114 : LOGICAL :: is_link 115 : 116 : CHARACTER(LEN=default_string_length) :: tmp 117 : INTEGER :: j, my_index 118 : 119 179194 : is_link = .FALSE. 120 214786 : DO WHILE (INDEX(id1, "_LNK") /= 0) 121 35592 : my_index = INDEX(id1, "_LNK") + 1 122 35592 : my_index = INDEX(id1(my_index:), "_QM_") + my_index - 1 123 35592 : is_link = .TRUE. 124 35592 : tmp = TRIM(id1(my_index:)) 125 2882952 : clean_string_1: DO j = 1, default_string_length 126 2882952 : id1(j:j) = " " 127 : END DO clean_string_1 128 35592 : id1 = TRIM(tmp) 129 : END DO 130 : 131 179194 : END FUNCTION qmmm_ff_precond_only_link 132 : 133 : END MODULE qmmm_ff_fist