LCOV - code coverage report
Current view: top level - src - topology_gromos.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:0de0cc2) Lines: 530 570 93.0 %
Date: 2024-03-28 07:31:50 Functions: 2 2 100.0 %

          Line data    Source code
       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             : MODULE topology_gromos
      10             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      11             :                                               cp_logger_type
      12             :    USE cp_output_handling,              ONLY: cp_print_key_finished_output,&
      13             :                                               cp_print_key_unit_nr
      14             :    USE cp_parser_methods,               ONLY: parser_get_next_line,&
      15             :                                               parser_get_object,&
      16             :                                               parser_search_string
      17             :    USE cp_parser_types,                 ONLY: cp_parser_type,&
      18             :                                               parser_create,&
      19             :                                               parser_release
      20             :    USE cp_units,                        ONLY: cp_unit_to_cp2k
      21             :    USE input_cp2k_restarts_util,        ONLY: section_velocity_val_set
      22             :    USE input_section_types,             ONLY: section_get_rval,&
      23             :                                               section_vals_get_subs_vals,&
      24             :                                               section_vals_type
      25             :    USE kinds,                           ONLY: default_string_length,&
      26             :                                               dp
      27             :    USE memory_utilities,                ONLY: reallocate
      28             :    USE message_passing,                 ONLY: mp_para_env_type
      29             :    USE string_table,                    ONLY: s2s,&
      30             :                                               str2id
      31             :    USE topology_types,                  ONLY: atom_info_type,&
      32             :                                               connectivity_info_type,&
      33             :                                               topology_parameters_type
      34             : #include "./base/base_uses.f90"
      35             : 
      36             :    IMPLICIT NONE
      37             : 
      38             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'topology_gromos'
      39             : 
      40             :    PRIVATE
      41             :    PUBLIC :: read_topology_gromos, read_coordinate_g96
      42             : 
      43             : CONTAINS
      44             : 
      45             : ! **************************************************************************************************
      46             : !> \brief Read GROMOS topology file
      47             : !> \param file_name ...
      48             : !> \param topology ...
      49             : !> \param para_env ...
      50             : !> \param subsys_section ...
      51             : ! **************************************************************************************************
      52          28 :    SUBROUTINE read_topology_gromos(file_name, topology, para_env, subsys_section)
      53             :       CHARACTER(LEN=*), INTENT(IN)                       :: file_name
      54             :       TYPE(topology_parameters_type), INTENT(INOUT)      :: topology
      55             :       TYPE(mp_para_env_type), POINTER                    :: para_env
      56             :       TYPE(section_vals_type), POINTER                   :: subsys_section
      57             : 
      58             :       CHARACTER(len=*), PARAMETER :: routineN = 'read_topology_gromos'
      59             : 
      60             :       CHARACTER                                          :: ctemp
      61             :       CHARACTER(LEN=default_string_length)               :: label, string
      62             :       CHARACTER(LEN=default_string_length), &
      63             :          DIMENSION(21)                                   :: avail_section
      64          14 :       CHARACTER(LEN=default_string_length), POINTER      :: namearray1(:), namearray2(:)
      65             :       INTEGER :: begin, handle, i, iatom, ibond, icon, ii(50), index_now, iresid, isolvent, itemp, &
      66             :          itype, iw, jatom, natom, natom_prev, nbond, nbond_prev, ncon, nsolute, nsolvent, ntype, &
      67             :          offset, offset2, stat
      68          14 :       INTEGER, POINTER                                   :: ba(:), bb(:), na(:)
      69             :       LOGICAL                                            :: found
      70             :       REAL(KIND=dp)                                      :: ftemp
      71          14 :       REAL(KIND=dp), POINTER                             :: ac(:), am(:)
      72             :       TYPE(atom_info_type), POINTER                      :: atom_info
      73             :       TYPE(connectivity_info_type), POINTER              :: conn_info
      74             :       TYPE(cp_logger_type), POINTER                      :: logger
      75             :       TYPE(cp_parser_type)                               :: parser
      76             : 
      77          14 :       NULLIFY (logger)
      78          14 :       NULLIFY (namearray1, namearray2)
      79          28 :       logger => cp_get_default_logger()
      80             :       iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO/GTOP_INFO", &
      81          14 :                                 extension=".subsysLog")
      82          14 :       CALL timeset(routineN, handle)
      83             : 
      84          14 :       avail_section(1) = "TITLE"
      85          14 :       avail_section(2) = "TOPPHYSCON"
      86          14 :       avail_section(3) = "TOPVERSION"
      87          14 :       avail_section(4) = "ATOMTYPENAME"
      88          14 :       avail_section(5) = "RESNAME"
      89          14 :       avail_section(6) = "SOLUTEATOM"
      90          14 :       avail_section(7) = "BONDTYPE"
      91          14 :       avail_section(8) = "BONDH"
      92          14 :       avail_section(9) = "BOND"
      93          14 :       avail_section(10) = "BONDANGLETYPE"
      94          14 :       avail_section(11) = "BONDANGLEH"
      95          14 :       avail_section(12) = "BONDANGLE"
      96          14 :       avail_section(13) = "IMPDIHEDRALTYPE"
      97          14 :       avail_section(14) = "IMPDIHEDRALH"
      98          14 :       avail_section(15) = "IMPDIHEDRAL"
      99          14 :       avail_section(16) = "DIHEDRALTYPE"
     100          14 :       avail_section(17) = "DIHEDRALH"
     101          14 :       avail_section(18) = "DIHEDRAL"
     102          14 :       avail_section(19) = "LJPARAMETERS"
     103          14 :       avail_section(20) = "SOLVENTATOM"
     104          14 :       avail_section(21) = "SOLVENTCONSTR"
     105             : 
     106          14 :       atom_info => topology%atom_info
     107          14 :       conn_info => topology%conn_info
     108             : 
     109          14 :       natom_prev = 0
     110          14 :       IF (ASSOCIATED(atom_info%id_molname)) natom_prev = SIZE(atom_info%id_molname)
     111             :       ! TITLE SECTION
     112          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the TITLE section'
     113          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     114          14 :       label = TRIM(avail_section(1))
     115          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     116          14 :       IF (found) THEN
     117             :          DO
     118          56 :             CALL parser_get_next_line(parser, 1)
     119          56 :             CALL parser_get_object(parser, string, string_length=80)
     120          56 :             IF (string == TRIM("END")) EXIT
     121          56 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| ", TRIM(string)
     122             :          END DO
     123             :       END IF
     124          14 :       CALL parser_release(parser)
     125             :       ! TOPPHYSCON SECTION
     126          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the TOPPHYSCON section'
     127          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     128          14 :       label = TRIM(avail_section(2))
     129          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     130          14 :       IF (found) THEN
     131             :          DO
     132          42 :             CALL parser_get_next_line(parser, 1)
     133          42 :             CALL parser_get_object(parser, string)
     134          42 :             IF (string == TRIM("END")) EXIT
     135          42 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO|  ", TRIM(string)
     136             :          END DO
     137             :       END IF
     138          14 :       CALL parser_release(parser)
     139             :       ! TOPVERSION SECTION
     140          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the TOPVERSION section'
     141          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     142          14 :       label = TRIM(avail_section(3))
     143          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     144          14 :       IF (found) THEN
     145             :          DO
     146          28 :             CALL parser_get_next_line(parser, 1)
     147          28 :             CALL parser_get_object(parser, string)
     148          28 :             IF (string == TRIM("END")) EXIT
     149          28 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO|  ", TRIM(string)
     150             :          END DO
     151             :       END IF
     152          14 :       CALL parser_release(parser)
     153             :       ! ATOMTYPENAME SECTION
     154          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the ATOMTYPENAME section'
     155          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     156          14 :       label = TRIM(avail_section(4))
     157          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     158          14 :       IF (found) THEN
     159          14 :          CALL parser_get_next_line(parser, 1)
     160          14 :          CALL parser_get_object(parser, ntype)
     161          14 :          CALL reallocate(namearray1, 1, ntype)
     162         104 :          DO itype = 1, ntype
     163          90 :             CALL parser_get_next_line(parser, 1)
     164          90 :             CALL parser_get_object(parser, namearray1(itype))
     165         104 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO|  ", TRIM(namearray1(itype))
     166             :          END DO
     167             :       END IF
     168          14 :       CALL parser_release(parser)
     169             :       ! RESNAME SECTION
     170          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the RESNAME section'
     171          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     172          14 :       label = TRIM(avail_section(5))
     173          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     174          14 :       IF (found) THEN
     175          14 :          CALL parser_get_next_line(parser, 1)
     176          14 :          CALL parser_get_object(parser, ntype)
     177          14 :          CALL reallocate(namearray2, 1, ntype)
     178          28 :          DO itype = 1, ntype
     179          14 :             CALL parser_get_next_line(parser, 1)
     180          14 :             CALL parser_get_object(parser, namearray2(itype))
     181          28 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO|  ", TRIM(namearray2(itype))
     182             :          END DO
     183             :       END IF
     184          14 :       CALL parser_release(parser)
     185             :       ! SOLUTEATOM SECTION
     186          14 :       iresid = 1
     187          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the SOLUTEATOM section'
     188          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     189          14 :       label = TRIM(avail_section(6))
     190          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     191          14 :       IF (found) THEN
     192          14 :          CALL parser_get_next_line(parser, 1)
     193          14 :          CALL parser_get_object(parser, natom)
     194          14 :          CALL reallocate(atom_info%id_molname, 1, natom_prev + natom)
     195          14 :          CALL reallocate(atom_info%resid, 1, natom_prev + natom)
     196          14 :          CALL reallocate(atom_info%id_resname, 1, natom_prev + natom)
     197          14 :          CALL reallocate(atom_info%id_atmname, 1, natom_prev + natom)
     198          14 :          CALL reallocate(atom_info%id_element, 1, natom_prev + natom)
     199          14 :          CALL reallocate(atom_info%atm_charge, 1, natom_prev + natom)
     200          14 :          CALL reallocate(atom_info%atm_mass, 1, natom_prev + natom)
     201          14 :          CALL parser_get_next_line(parser, 1)
     202         136 :          DO iatom = 1, natom
     203         122 :             index_now = iatom + natom_prev
     204         122 :             CALL parser_get_object(parser, itemp)
     205         122 :             CALL parser_get_object(parser, itemp)
     206         122 :             atom_info%resid(index_now) = itemp
     207         122 :             atom_info%id_molname(index_now) = str2id(s2s(namearray2(itemp)))
     208         122 :             atom_info%id_resname(index_now) = str2id(s2s(namearray2(itemp)))
     209         122 :             CALL parser_get_object(parser, string)
     210         122 :             CALL parser_get_object(parser, itemp)
     211         122 :             atom_info%id_atmname(index_now) = str2id(s2s(namearray1(itemp)))
     212         122 :             atom_info%id_element(index_now) = str2id(s2s(namearray1(itemp)))
     213         122 :             CALL parser_get_object(parser, atom_info%atm_mass(index_now))
     214         122 :             CALL parser_get_object(parser, atom_info%atm_charge(index_now))
     215         122 :             CALL parser_get_object(parser, itemp)
     216         122 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT SOLUTEATOM INFO HERE!!!!"
     217         122 :             CALL parser_get_object(parser, ntype)
     218        6222 :             DO i = 1, 50
     219        6222 :                ii(i) = -1
     220             :             END DO
     221         122 :             stat = -1
     222         122 :             begin = 1
     223         122 :             IF (ntype /= 0) THEN
     224             :                DO
     225         108 :                   IF (begin .EQ. 1) THEN
     226         100 :                      READ (parser%input_line, iostat=stat, FMT=*) itemp, itemp, ctemp, itemp, ftemp, ftemp, &
     227         200 :                         itemp, itemp, (ii(i), i=begin, ntype)
     228           8 :                   ELSE IF (begin .GT. 1) THEN
     229           8 :                      CALL parser_get_next_line(parser, 1)
     230           8 :                      READ (parser%input_line, iostat=stat, FMT=*) (ii(i), i=begin, ntype)
     231             :                   END IF
     232         438 :                   DO i = ntype, 1, -1
     233         438 :                      IF (ii(i) .LT. 0) THEN
     234          16 :                         begin = i
     235             :                      END IF
     236             :                   END DO
     237         108 :                   IF (stat .EQ. 0) EXIT
     238             :                END DO
     239             :             END IF
     240             :             ! 1-4 list
     241         122 :             CALL parser_get_next_line(parser, 1)
     242         122 :             CALL parser_get_object(parser, ntype)
     243         624 :             IF (ntype /= 0) THEN
     244          80 :                itemp = (itemp - 1)/6 + 1
     245          80 :                offset = 0
     246          80 :                IF (ASSOCIATED(conn_info%onfo_a)) offset = SIZE(conn_info%onfo_a)
     247          80 :                CALL reallocate(conn_info%onfo_a, 1, offset + ntype)
     248          80 :                CALL reallocate(conn_info%onfo_b, 1, offset + ntype)
     249         264 :                conn_info%onfo_a(offset + 1:offset + ntype) = index_now
     250        4080 :                DO i = 1, 50
     251        4080 :                   ii(i) = -1
     252             :                END DO
     253          80 :                stat = -1
     254          80 :                begin = 1
     255             :                IF (ntype /= 0) THEN
     256             :                   DO
     257          80 :                      IF (begin .EQ. 1) THEN
     258          80 :                         READ (parser%input_line, iostat=stat, FMT=*) itemp, (ii(i), i=begin, ntype)
     259           0 :                      ELSE IF (begin .GT. 1) THEN
     260           0 :                         CALL parser_get_next_line(parser, 1)
     261           0 :                         READ (parser%input_line, iostat=stat, FMT=*) (ii(i), i=begin, ntype)
     262             :                      END IF
     263         264 :                      DO i = ntype, 1, -1
     264         264 :                         IF (ii(i) .LT. 0) THEN
     265           0 :                            begin = i
     266             :                         END IF
     267             :                      END DO
     268          80 :                      IF (stat .EQ. 0) EXIT
     269             :                   END DO
     270         264 :                   DO i = 1, ntype
     271         264 :                      conn_info%onfo_b(offset + i) = ii(i)
     272             :                   END DO
     273             :                END IF
     274          80 :                CALL parser_get_next_line(parser, 1)
     275             :             ELSE
     276          42 :                CALL parser_get_next_line(parser, 1)
     277             :             END IF
     278             :          END DO
     279             :       END IF
     280          14 :       nsolute = natom
     281          14 :       CALL parser_release(parser)
     282             : 
     283          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     284             :       ! BONDH SECTION
     285          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the BONDH section'
     286          14 :       label = TRIM(avail_section(8))
     287          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     288          14 :       IF (found) THEN
     289          14 :          CALL parser_get_next_line(parser, 1)
     290          14 :          CALL parser_get_object(parser, ntype)
     291          14 :          offset = 0
     292          14 :          IF (ASSOCIATED(conn_info%bond_a)) offset = SIZE(conn_info%bond_a)
     293          14 :          CALL reallocate(conn_info%bond_a, 1, offset + ntype)
     294          14 :          CALL reallocate(conn_info%bond_b, 1, offset + ntype)
     295          14 :          CALL reallocate(conn_info%bond_type, 1, offset + ntype)
     296          82 :          DO itype = 1, ntype
     297          68 :             CALL parser_get_next_line(parser, 1)
     298          68 :             CALL parser_get_object(parser, conn_info%bond_a(offset + itype))
     299          68 :             CALL parser_get_object(parser, conn_info%bond_b(offset + itype))
     300          68 :             CALL parser_get_object(parser, itemp)
     301          68 :             conn_info%bond_type(offset + itype) = itemp
     302          82 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT BONDH INFO HERE!!!!"
     303             :          END DO
     304          82 :          conn_info%bond_a(offset + 1:offset + ntype) = conn_info%bond_a(offset + 1:offset + ntype) + natom_prev
     305          82 :          conn_info%bond_b(offset + 1:offset + ntype) = conn_info%bond_b(offset + 1:offset + ntype) + natom_prev
     306             :       END IF
     307             :       ! BOND SECTION
     308          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the BOND section'
     309          14 :       label = TRIM(avail_section(9))
     310          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     311          14 :       IF (found) THEN
     312          14 :          CALL parser_get_next_line(parser, 1)
     313          14 :          CALL parser_get_object(parser, ntype)
     314          14 :          offset = 0
     315          14 :          IF (ASSOCIATED(conn_info%bond_a)) offset = SIZE(conn_info%bond_a)
     316          14 :          CALL reallocate(conn_info%bond_a, 1, offset + ntype)
     317          14 :          CALL reallocate(conn_info%bond_b, 1, offset + ntype)
     318          14 :          CALL reallocate(conn_info%bond_type, 1, offset + ntype)
     319          54 :          DO itype = 1, ntype
     320          40 :             CALL parser_get_next_line(parser, 1)
     321          40 :             CALL parser_get_object(parser, conn_info%bond_a(offset + itype))
     322          40 :             CALL parser_get_object(parser, conn_info%bond_b(offset + itype))
     323          40 :             CALL parser_get_object(parser, itemp)
     324          40 :             conn_info%bond_type(offset + itype) = itemp
     325          54 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT BOND INFO HERE!!!!"
     326             :          END DO
     327          54 :          conn_info%bond_a(offset + 1:offset + ntype) = conn_info%bond_a(offset + 1:offset + ntype) + natom_prev
     328          54 :          conn_info%bond_b(offset + 1:offset + ntype) = conn_info%bond_b(offset + 1:offset + ntype) + natom_prev
     329             :       END IF
     330             :       ! BONDANGLEH SECTION
     331          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the BONDANGLEH section'
     332          14 :       label = TRIM(avail_section(11))
     333          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     334          14 :       IF (found) THEN
     335          14 :          CALL parser_get_next_line(parser, 1)
     336          14 :          CALL parser_get_object(parser, ntype)
     337          14 :          offset = 0
     338          14 :          IF (ASSOCIATED(conn_info%theta_a)) offset = SIZE(conn_info%theta_a)
     339          14 :          CALL reallocate(conn_info%theta_a, 1, offset + ntype)
     340          14 :          CALL reallocate(conn_info%theta_b, 1, offset + ntype)
     341          14 :          CALL reallocate(conn_info%theta_c, 1, offset + ntype)
     342          14 :          CALL reallocate(conn_info%theta_type, 1, offset + ntype)
     343         124 :          DO itype = 1, ntype
     344         110 :             CALL parser_get_next_line(parser, 1)
     345         110 :             CALL parser_get_object(parser, conn_info%theta_a(offset + itype))
     346         110 :             CALL parser_get_object(parser, conn_info%theta_b(offset + itype))
     347         110 :             CALL parser_get_object(parser, conn_info%theta_c(offset + itype))
     348         110 :             CALL parser_get_object(parser, itemp)
     349         110 :             conn_info%theta_type(offset + itype) = itemp
     350         124 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT BONDANGLEH INFO HERE!!!!"
     351             :          END DO
     352         124 :          conn_info%theta_a(offset + 1:offset + ntype) = conn_info%theta_a(offset + 1:offset + ntype) + natom_prev
     353         124 :          conn_info%theta_b(offset + 1:offset + ntype) = conn_info%theta_b(offset + 1:offset + ntype) + natom_prev
     354         124 :          conn_info%theta_c(offset + 1:offset + ntype) = conn_info%theta_c(offset + 1:offset + ntype) + natom_prev
     355             :       END IF
     356             :       ! BONDANGLE SECTION
     357          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the BONDANGLE section'
     358          14 :       label = TRIM(avail_section(12))
     359          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     360          14 :       IF (found) THEN
     361          14 :          CALL parser_get_next_line(parser, 1)
     362          14 :          CALL parser_get_object(parser, ntype)
     363          14 :          offset = 0
     364          14 :          IF (ASSOCIATED(conn_info%theta_a)) offset = SIZE(conn_info%theta_a)
     365          14 :          CALL reallocate(conn_info%theta_a, 1, offset + ntype)
     366          14 :          CALL reallocate(conn_info%theta_b, 1, offset + ntype)
     367          14 :          CALL reallocate(conn_info%theta_c, 1, offset + ntype)
     368          14 :          CALL reallocate(conn_info%theta_type, 1, offset + ntype)
     369          62 :          DO itype = 1, ntype
     370          48 :             CALL parser_get_next_line(parser, 1)
     371          48 :             CALL parser_get_object(parser, conn_info%theta_a(offset + itype))
     372          48 :             CALL parser_get_object(parser, conn_info%theta_b(offset + itype))
     373          48 :             CALL parser_get_object(parser, conn_info%theta_c(offset + itype))
     374          48 :             CALL parser_get_object(parser, itemp)
     375          48 :             conn_info%theta_type(offset + itype) = itemp
     376          62 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT BONDANGLE INFO HERE!!!!"
     377             :          END DO
     378          62 :          conn_info%theta_a(offset + 1:offset + ntype) = conn_info%theta_a(offset + 1:offset + ntype) + natom_prev
     379          62 :          conn_info%theta_b(offset + 1:offset + ntype) = conn_info%theta_b(offset + 1:offset + ntype) + natom_prev
     380          62 :          conn_info%theta_c(offset + 1:offset + ntype) = conn_info%theta_c(offset + 1:offset + ntype) + natom_prev
     381             :       END IF
     382             :       ! IMPDIHEDRALH SECTION
     383          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the IMPDIHEDRALH section'
     384          14 :       label = TRIM(avail_section(14))
     385          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     386          14 :       IF (found) THEN
     387          14 :          CALL parser_get_next_line(parser, 1)
     388          14 :          CALL parser_get_object(parser, ntype)
     389          14 :          offset = 0
     390          14 :          IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
     391          14 :          CALL reallocate(conn_info%impr_a, 1, offset + ntype)
     392          14 :          CALL reallocate(conn_info%impr_b, 1, offset + ntype)
     393          14 :          CALL reallocate(conn_info%impr_c, 1, offset + ntype)
     394          14 :          CALL reallocate(conn_info%impr_d, 1, offset + ntype)
     395          14 :          CALL reallocate(conn_info%impr_type, 1, offset + ntype)
     396          14 :          DO itype = 1, ntype
     397           0 :             CALL parser_get_next_line(parser, 1)
     398           0 :             CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
     399           0 :             CALL parser_get_object(parser, conn_info%impr_b(offset + itype))
     400           0 :             CALL parser_get_object(parser, conn_info%impr_c(offset + itype))
     401           0 :             CALL parser_get_object(parser, conn_info%impr_d(offset + itype))
     402           0 :             CALL parser_get_object(parser, itemp)
     403           0 :             conn_info%impr_type(offset + itype) = itemp
     404          14 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT IMPDIHEDRALH INFO HERE!!!!"
     405             :          END DO
     406          14 :          conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_prev
     407          14 :          conn_info%impr_b(offset + 1:offset + ntype) = conn_info%impr_b(offset + 1:offset + ntype) + natom_prev
     408          14 :          conn_info%impr_c(offset + 1:offset + ntype) = conn_info%impr_c(offset + 1:offset + ntype) + natom_prev
     409          14 :          conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_prev
     410             :       END IF
     411             :       ! IMPDIHEDRAL SECTION
     412          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the IMPDIHEDRAL section'
     413          14 :       label = TRIM(avail_section(15))
     414          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     415          14 :       IF (found) THEN
     416          14 :          CALL parser_get_next_line(parser, 1)
     417          14 :          CALL parser_get_object(parser, ntype)
     418          14 :          offset = 0
     419          14 :          IF (ASSOCIATED(conn_info%impr_a)) offset = SIZE(conn_info%impr_a)
     420          14 :          CALL reallocate(conn_info%impr_a, 1, offset + ntype)
     421          14 :          CALL reallocate(conn_info%impr_b, 1, offset + ntype)
     422          14 :          CALL reallocate(conn_info%impr_c, 1, offset + ntype)
     423          14 :          CALL reallocate(conn_info%impr_d, 1, offset + ntype)
     424          14 :          CALL reallocate(conn_info%impr_type, 1, offset + ntype)
     425          14 :          DO itype = 1, ntype
     426           0 :             CALL parser_get_next_line(parser, 1)
     427           0 :             CALL parser_get_object(parser, conn_info%impr_a(offset + itype))
     428           0 :             CALL parser_get_object(parser, conn_info%impr_b(offset + itype))
     429           0 :             CALL parser_get_object(parser, conn_info%impr_c(offset + itype))
     430           0 :             CALL parser_get_object(parser, conn_info%impr_d(offset + itype))
     431           0 :             CALL parser_get_object(parser, itemp)
     432           0 :             conn_info%impr_type(offset + itype) = itemp
     433          14 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT IMPDIHEDRAL INFO HERE!!!!"
     434             :          END DO
     435          14 :          conn_info%impr_a(offset + 1:offset + ntype) = conn_info%impr_a(offset + 1:offset + ntype) + natom_prev
     436          14 :          conn_info%impr_b(offset + 1:offset + ntype) = conn_info%impr_b(offset + 1:offset + ntype) + natom_prev
     437          14 :          conn_info%impr_c(offset + 1:offset + ntype) = conn_info%impr_c(offset + 1:offset + ntype) + natom_prev
     438          14 :          conn_info%impr_d(offset + 1:offset + ntype) = conn_info%impr_d(offset + 1:offset + ntype) + natom_prev
     439             :       END IF
     440             :       ! DIHEDRALH SECTION
     441          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the DIHEDRALH section'
     442          14 :       label = TRIM(avail_section(17))
     443          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     444          14 :       IF (found) THEN
     445          14 :          CALL parser_get_next_line(parser, 1)
     446          14 :          CALL parser_get_object(parser, ntype)
     447          14 :          offset = 0
     448          14 :          IF (ASSOCIATED(conn_info%phi_a)) offset = SIZE(conn_info%phi_a)
     449          14 :          CALL reallocate(conn_info%phi_a, 1, offset + ntype)
     450          14 :          CALL reallocate(conn_info%phi_b, 1, offset + ntype)
     451          14 :          CALL reallocate(conn_info%phi_c, 1, offset + ntype)
     452          14 :          CALL reallocate(conn_info%phi_d, 1, offset + ntype)
     453          14 :          CALL reallocate(conn_info%phi_type, 1, offset + ntype)
     454         270 :          DO itype = 1, ntype
     455         256 :             CALL parser_get_next_line(parser, 1)
     456         256 :             CALL parser_get_object(parser, conn_info%phi_a(offset + itype))
     457         256 :             CALL parser_get_object(parser, conn_info%phi_b(offset + itype))
     458         256 :             CALL parser_get_object(parser, conn_info%phi_c(offset + itype))
     459         256 :             CALL parser_get_object(parser, conn_info%phi_d(offset + itype))
     460         256 :             CALL parser_get_object(parser, itemp)
     461         256 :             conn_info%phi_type(offset + itype) = itemp
     462         270 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT DIHEDRALH INFO HERE!!!!"
     463             :          END DO
     464         270 :          conn_info%phi_a(offset + 1:offset + ntype) = conn_info%phi_a(offset + 1:offset + ntype) + natom_prev
     465         270 :          conn_info%phi_b(offset + 1:offset + ntype) = conn_info%phi_b(offset + 1:offset + ntype) + natom_prev
     466         270 :          conn_info%phi_c(offset + 1:offset + ntype) = conn_info%phi_c(offset + 1:offset + ntype) + natom_prev
     467         270 :          conn_info%phi_d(offset + 1:offset + ntype) = conn_info%phi_d(offset + 1:offset + ntype) + natom_prev
     468             :       END IF
     469             :       ! DIHEDRAL SECTION
     470          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the DIHEDRAL section'
     471          14 :       label = TRIM(avail_section(18))
     472          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     473          14 :       IF (found) THEN
     474          14 :          CALL parser_get_next_line(parser, 1)
     475          14 :          CALL parser_get_object(parser, ntype)
     476          14 :          offset = 0
     477          14 :          IF (ASSOCIATED(conn_info%phi_a)) offset = SIZE(conn_info%phi_a)
     478          14 :          CALL reallocate(conn_info%phi_a, 1, offset + ntype)
     479          14 :          CALL reallocate(conn_info%phi_b, 1, offset + ntype)
     480          14 :          CALL reallocate(conn_info%phi_c, 1, offset + ntype)
     481          14 :          CALL reallocate(conn_info%phi_d, 1, offset + ntype)
     482          14 :          CALL reallocate(conn_info%phi_type, 1, offset + ntype)
     483          70 :          DO itype = 1, ntype
     484          56 :             CALL parser_get_next_line(parser, 1)
     485          56 :             CALL parser_get_object(parser, conn_info%phi_a(offset + itype))
     486          56 :             CALL parser_get_object(parser, conn_info%phi_b(offset + itype))
     487          56 :             CALL parser_get_object(parser, conn_info%phi_c(offset + itype))
     488          56 :             CALL parser_get_object(parser, conn_info%phi_d(offset + itype))
     489          56 :             CALL parser_get_object(parser, itemp)
     490          56 :             conn_info%phi_type(offset + itype) = itemp
     491          70 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT DIHEDRAL INFO HERE!!!!"
     492             :          END DO
     493          70 :          conn_info%phi_a(offset + 1:offset + ntype) = conn_info%phi_a(offset + 1:offset + ntype) + natom_prev
     494          70 :          conn_info%phi_b(offset + 1:offset + ntype) = conn_info%phi_b(offset + 1:offset + ntype) + natom_prev
     495          70 :          conn_info%phi_c(offset + 1:offset + ntype) = conn_info%phi_c(offset + 1:offset + ntype) + natom_prev
     496          70 :          conn_info%phi_d(offset + 1:offset + ntype) = conn_info%phi_d(offset + 1:offset + ntype) + natom_prev
     497             :       END IF
     498          14 :       CALL parser_release(parser)
     499             : 
     500             :       ! SOLVENTATOM and SOLVENTCONSTR SECTION
     501          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'GTOP_INFO| Parsing the SOLVENTATOM section'
     502          14 :       nsolvent = (SIZE(atom_info%r(1, :)) - nsolute)/3
     503             : 
     504          14 :       NULLIFY (na, am, ac, ba, bb)
     505          14 :       CALL parser_create(parser, file_name, para_env=para_env)
     506          14 :       label = TRIM(avail_section(20))
     507          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     508          14 :       IF (found) THEN
     509          14 :          CALL parser_get_next_line(parser, 1)
     510          14 :          CALL parser_get_object(parser, natom)
     511          14 :          CALL reallocate(na, 1, natom)
     512          14 :          CALL reallocate(am, 1, natom)
     513          14 :          CALL reallocate(ac, 1, natom)
     514          38 :          DO iatom = 1, natom
     515          24 :             CALL parser_get_next_line(parser, 1)
     516          24 :             CALL parser_get_object(parser, itemp)
     517          24 :             CALL parser_get_object(parser, string)
     518          24 :             CALL parser_get_object(parser, na(iatom))
     519          24 :             CALL parser_get_object(parser, am(iatom))
     520          24 :             CALL parser_get_object(parser, ac(iatom))
     521          62 :             IF (iw > 0) WRITE (iw, *) "GTOP_INFO| PUT SOLVENTATOM INFO HERE!!!!"
     522             :          END DO
     523             :       END IF
     524          14 :       label = TRIM(avail_section(21))
     525          14 :       ncon = 0
     526          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     527          14 :       IF (found) THEN
     528           8 :          CALL parser_get_next_line(parser, 1)
     529           8 :          CALL parser_get_object(parser, ncon)
     530           8 :          CALL reallocate(ba, 1, ncon)
     531           8 :          CALL reallocate(bb, 1, ncon)
     532          32 :          DO icon = 1, ncon
     533          24 :             CALL parser_get_next_line(parser, 1)
     534          24 :             CALL parser_get_object(parser, ba(icon))
     535          32 :             CALL parser_get_object(parser, bb(icon))
     536             :          END DO
     537             :       END IF
     538          14 :       CALL parser_release(parser)
     539             : 
     540          14 :       offset = 0
     541          14 :       IF (ASSOCIATED(atom_info%id_molname)) offset = SIZE(atom_info%id_molname)
     542          14 :       CALL reallocate(atom_info%id_molname, 1, offset + nsolvent*natom)
     543          14 :       CALL reallocate(atom_info%resid, 1, offset + nsolvent*natom)
     544          14 :       CALL reallocate(atom_info%id_resname, 1, offset + nsolvent*natom)
     545          14 :       CALL reallocate(atom_info%id_atmname, 1, offset + nsolvent*natom)
     546          14 :       CALL reallocate(atom_info%id_element, 1, offset + nsolvent*natom)
     547          14 :       CALL reallocate(atom_info%atm_charge, 1, offset + nsolvent*natom)
     548          14 :       CALL reallocate(atom_info%atm_mass, 1, offset + nsolvent*natom)
     549         870 :       DO isolvent = 1, nsolvent
     550         856 :          offset = nsolute + natom*isolvent - natom
     551        3438 :          DO iatom = 1, natom
     552        2568 :             index_now = offset + iatom
     553        2568 :             atom_info%id_atmname(index_now) = str2id(s2s(namearray1(na(iatom))))
     554        2568 :             atom_info%id_element(index_now) = str2id(s2s(namearray1(na(iatom))))
     555        2568 :             atom_info%id_molname(index_now) = str2id(s2s("SOL"))
     556        2568 :             atom_info%id_resname(index_now) = str2id(s2s("SOL"))
     557        2568 :             atom_info%resid(index_now) = isolvent
     558        2568 :             atom_info%atm_mass(index_now) = am(iatom)
     559        3424 :             atom_info%atm_charge(index_now) = ac(iatom)
     560             :          END DO
     561             :       END DO
     562             : 
     563          14 :       offset = 0
     564          14 :       IF (ASSOCIATED(conn_info%bond_a)) offset = SIZE(conn_info%bond_a)
     565         122 :       offset2 = MAXVAL(conn_info%bond_type(:))
     566          14 :       CALL reallocate(conn_info%bond_a, 1, offset + ncon*nsolvent)
     567          14 :       CALL reallocate(conn_info%bond_b, 1, offset + ncon*nsolvent)
     568          14 :       CALL reallocate(conn_info%bond_type, 1, offset + ncon*nsolvent)
     569          14 :       offset = offset - ncon
     570         870 :       DO isolvent = 1, nsolvent
     571         856 :          offset = offset + ncon
     572        3438 :          DO icon = 1, ncon
     573        2568 :             conn_info%bond_a(offset + icon) = nsolute + isolvent*ncon - ncon + ba(icon)
     574        2568 :             conn_info%bond_b(offset + icon) = nsolute + isolvent*ncon - ncon + bb(icon)
     575        3424 :             conn_info%bond_type(offset + icon) = offset2 + isolvent*ncon - ncon + icon
     576             :          END DO
     577             :       END DO
     578             :       ! PARA_RES structure
     579          14 :       i = 0
     580          14 :       nbond_prev = 0
     581          14 :       IF (ASSOCIATED(conn_info%c_bond_a)) i = SIZE(conn_info%c_bond_a)
     582          14 :       nbond = SIZE(conn_info%bond_a)
     583        2690 :       DO ibond = 1 + nbond_prev, nbond + nbond_prev
     584        2676 :          iatom = conn_info%bond_a(ibond)
     585        2676 :          jatom = conn_info%bond_b(ibond)
     586        2690 :          IF (topology%para_res) THEN
     587             :             IF ((atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) .OR. &
     588        2676 :                 (atom_info%resid(iatom) /= atom_info%resid(jatom)) .OR. &
     589             :                 (atom_info%id_resname(iatom) /= atom_info%id_resname(jatom))) THEN
     590           0 :                IF (iw > 0) WRITE (iw, '(T2,A,2I3)') "GTOP_INFO| PARA_RES, bond between molecules atom ", &
     591           0 :                   iatom, jatom
     592           0 :                i = i + 1
     593           0 :                CALL reallocate(conn_info%c_bond_a, 1, i)
     594           0 :                CALL reallocate(conn_info%c_bond_b, 1, i)
     595           0 :                CALL reallocate(conn_info%c_bond_type, 1, i)
     596           0 :                conn_info%c_bond_a(i) = iatom
     597           0 :                conn_info%c_bond_b(i) = jatom
     598           0 :                conn_info%c_bond_type(i) = conn_info%bond_type(ibond)
     599             :             END IF
     600             :          ELSE
     601           0 :             IF (atom_info%id_molname(iatom) /= atom_info%id_molname(jatom)) THEN
     602           0 :                CPABORT("")
     603             :             END IF
     604             :          END IF
     605             :       END DO
     606             : 
     607          14 :       DEALLOCATE (namearray1)
     608          14 :       DEALLOCATE (namearray2)
     609          14 :       DEALLOCATE (na)
     610          14 :       DEALLOCATE (am)
     611          14 :       DEALLOCATE (ac)
     612          14 :       IF (ASSOCIATED(ba)) &
     613           8 :          DEALLOCATE (ba)
     614          14 :       IF (ASSOCIATED(bb)) &
     615           8 :          DEALLOCATE (bb)
     616             : 
     617          14 :       CALL timestop(handle)
     618             :       CALL cp_print_key_finished_output(iw, logger, subsys_section, &
     619          14 :                                         "PRINT%TOPOLOGY_INFO/GTOP_INFO")
     620             : 
     621          42 :    END SUBROUTINE read_topology_gromos
     622             : 
     623             : ! **************************************************************************************************
     624             : !> \brief ...
     625             : !> \param topology ...
     626             : !> \param para_env ...
     627             : !> \param subsys_section ...
     628             : ! **************************************************************************************************
     629          28 :    SUBROUTINE read_coordinate_g96(topology, para_env, subsys_section)
     630             :       TYPE(topology_parameters_type)                     :: topology
     631             :       TYPE(mp_para_env_type), POINTER                    :: para_env
     632             :       TYPE(section_vals_type), POINTER                   :: subsys_section
     633             : 
     634             :       CHARACTER(len=*), PARAMETER :: routineN = 'read_coordinate_g96'
     635             :       INTEGER, PARAMETER                                 :: nblock = 1000
     636             : 
     637             :       CHARACTER(LEN=default_string_length)               :: label, string, strtmp, strtmp2
     638             :       CHARACTER(LEN=default_string_length), DIMENSION(5) :: avail_section
     639             :       INTEGER                                            :: handle, itemp, iw, natom, newsize
     640             :       LOGICAL                                            :: found
     641             :       REAL(KIND=dp)                                      :: pfactor
     642          14 :       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: velocity
     643             :       TYPE(atom_info_type), POINTER                      :: atom_info
     644             :       TYPE(cp_logger_type), POINTER                      :: logger
     645             :       TYPE(cp_parser_type)                               :: parser
     646             :       TYPE(section_vals_type), POINTER                   :: velocity_section
     647             : 
     648          14 :       NULLIFY (logger, velocity)
     649          28 :       logger => cp_get_default_logger()
     650             :       iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO/G96_INFO", &
     651          14 :                                 extension=".subsysLog")
     652          14 :       CALL timeset(routineN, handle)
     653             : 
     654          14 :       pfactor = section_get_rval(subsys_section, "TOPOLOGY%MEMORY_PROGRESSION_FACTOR")
     655          14 :       atom_info => topology%atom_info
     656          14 :       IF (iw > 0) WRITE (iw, *) "    Reading in G96 file ", TRIM(topology%coord_file_name)
     657          14 :       avail_section(1) = "TITLE"
     658          14 :       avail_section(2) = "TIMESTEP"
     659          14 :       avail_section(3) = "POSITION"
     660          14 :       avail_section(4) = "VELOCITY"
     661          14 :       avail_section(5) = "BOX"
     662             : 
     663             :       ! Element is assigned on the basis of the atm_name
     664          14 :       topology%aa_element = .TRUE.
     665             : 
     666          14 :       CALL reallocate(atom_info%id_molname, 1, nblock)
     667          14 :       CALL reallocate(atom_info%id_resname, 1, nblock)
     668          14 :       CALL reallocate(atom_info%resid, 1, nblock)
     669          14 :       CALL reallocate(atom_info%id_atmname, 1, nblock)
     670          14 :       CALL reallocate(atom_info%id_element, 1, nblock)
     671          14 :       CALL reallocate(atom_info%r, 1, 3, 1, nblock)
     672          14 :       CALL reallocate(atom_info%atm_mass, 1, nblock)
     673          14 :       CALL reallocate(atom_info%atm_charge, 1, nblock)
     674          14 :       CALL reallocate(atom_info%occup, 1, nblock)
     675          14 :       CALL reallocate(atom_info%beta, 1, nblock)
     676             :       ! TITLE SECTION
     677          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'G96_INFO| Parsing the TITLE section'
     678          14 :       CALL parser_create(parser, topology%coord_file_name, para_env=para_env)
     679          14 :       label = TRIM(avail_section(1))
     680          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     681          14 :       IF (found) THEN
     682             :          DO
     683          28 :             CALL parser_get_next_line(parser, 1)
     684          28 :             CALL parser_get_object(parser, string, string_length=default_string_length)
     685          28 :             IF (string == TRIM("END")) EXIT
     686          28 :             IF (iw > 0) WRITE (iw, *) "G96_INFO|   ", TRIM(string)
     687             :          END DO
     688             :       END IF
     689          14 :       CALL parser_release(parser)
     690             :       ! POSITION SECTION
     691          14 :       IF (iw > 0) WRITE (iw, '(T2,A)') 'G96_INFO| Parsing the POSITION section'
     692          14 :       CALL parser_create(parser, topology%coord_file_name, para_env=para_env)
     693          14 :       label = TRIM(avail_section(3))
     694          14 :       CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     695          14 :       IF (found) THEN
     696          14 :          natom = 0
     697          14 :          CALL parser_get_next_line(parser, 1)
     698          14 :          CALL parser_get_object(parser, string, string_length=default_string_length)
     699        2690 :          DO
     700        2704 :             IF (string == TRIM("END")) EXIT
     701        2690 :             natom = natom + 1
     702        2690 :             IF (natom > SIZE(atom_info%id_molname)) THEN
     703           0 :                newsize = INT(pfactor*natom)
     704           0 :                CALL reallocate(atom_info%id_molname, 1, newsize)
     705           0 :                CALL reallocate(atom_info%id_resname, 1, newsize)
     706           0 :                CALL reallocate(atom_info%resid, 1, newsize)
     707           0 :                CALL reallocate(atom_info%id_atmname, 1, newsize)
     708           0 :                CALL reallocate(atom_info%id_element, 1, newsize)
     709           0 :                CALL reallocate(atom_info%r, 1, 3, 1, newsize)
     710           0 :                CALL reallocate(atom_info%atm_mass, 1, newsize)
     711           0 :                CALL reallocate(atom_info%atm_charge, 1, newsize)
     712           0 :                CALL reallocate(atom_info%occup, 1, newsize)
     713           0 :                CALL reallocate(atom_info%beta, 1, newsize)
     714             :             END IF
     715             :             READ (string, *) &
     716        2690 :                atom_info%resid(natom), strtmp, strtmp2, &
     717        5380 :                itemp, atom_info%r(1, natom), atom_info%r(2, natom), atom_info%r(3, natom)
     718        2690 :             atom_info%id_resname(natom) = str2id(s2s(strtmp))
     719        2690 :             atom_info%id_atmname(natom) = str2id(s2s(strtmp2))
     720        2690 :             atom_info%id_molname(natom) = atom_info%id_resname(natom)
     721        2690 :             atom_info%id_element(natom) = atom_info%id_atmname(natom)
     722        2690 :             atom_info%r(1, natom) = cp_unit_to_cp2k(atom_info%r(1, natom), "nm")
     723        2690 :             atom_info%r(2, natom) = cp_unit_to_cp2k(atom_info%r(2, natom), "nm")
     724        2690 :             atom_info%r(3, natom) = cp_unit_to_cp2k(atom_info%r(3, natom), "nm")
     725        2690 :             IF (iw > 0) WRITE (iw, *) "G96_INFO| PUT POSITION INFO HERE!!!!"
     726        2690 :             CALL parser_get_next_line(parser, 1)
     727        2704 :             CALL parser_get_object(parser, string, string_length=default_string_length)
     728             :          END DO
     729             :       END IF
     730          14 :       CALL parser_release(parser)
     731          14 :       CALL reallocate(velocity, 1, 3, 1, natom)
     732             :       ! VELOCITY SECTION
     733          14 :       IF (topology%use_g96_velocity) THEN
     734           2 :          IF (iw > 0) WRITE (iw, '(T2,A)') 'G96_INFO| Parsing the VELOCITY section'
     735           2 :          CALL parser_create(parser, topology%coord_file_name, para_env=para_env)
     736           2 :          label = TRIM(avail_section(4))
     737           2 :          CALL parser_search_string(parser, label, .TRUE., found, begin_line=.TRUE.)
     738           2 :          IF (found) THEN
     739           2 :             natom = 0
     740           2 :             CALL parser_get_next_line(parser, 1)
     741           2 :             CALL parser_get_object(parser, string, string_length=default_string_length)
     742           6 :             DO
     743           8 :                IF (string == TRIM("END")) EXIT
     744           6 :                natom = natom + 1
     745             :                READ (string, *) &
     746           6 :                   atom_info%resid(natom), strtmp, strtmp2, &
     747          12 :                   itemp, velocity(1, natom), velocity(2, natom), velocity(3, natom)
     748           6 :                atom_info%id_resname(natom) = str2id(strtmp)
     749           6 :                atom_info%id_atmname(natom) = str2id(strtmp2)
     750           6 :                atom_info%id_molname(natom) = atom_info%id_resname(natom)
     751           6 :                atom_info%id_element(natom) = atom_info%id_atmname(natom)
     752           6 :                velocity(1, natom) = cp_unit_to_cp2k(velocity(1, natom), "nm*ps^-1")
     753           6 :                velocity(2, natom) = cp_unit_to_cp2k(velocity(2, natom), "nm*ps^-1")
     754           6 :                velocity(3, natom) = cp_unit_to_cp2k(velocity(3, natom), "nm*ps^-1")
     755           6 :                IF (iw > 0) WRITE (iw, *) "G96_INFO| PUT VELOCITY INFO HERE!!!!"
     756           6 :                CALL parser_get_next_line(parser, 1)
     757           8 :                CALL parser_get_object(parser, string, string_length=default_string_length)
     758             :             END DO
     759           2 :             CALL parser_release(parser)
     760           2 :             velocity_section => section_vals_get_subs_vals(subsys_section, "VELOCITY")
     761             :             CALL section_velocity_val_set(velocity_section, velocity=velocity, &
     762           2 :                                           conv_factor=1.0_dp)
     763             :          END IF
     764             :       END IF
     765          14 :       DEALLOCATE (velocity)
     766             : 
     767          14 :       CALL reallocate(atom_info%id_molname, 1, natom)
     768          14 :       CALL reallocate(atom_info%id_resname, 1, natom)
     769          14 :       CALL reallocate(atom_info%resid, 1, natom)
     770          14 :       CALL reallocate(atom_info%id_atmname, 1, natom)
     771          14 :       CALL reallocate(atom_info%id_element, 1, natom)
     772          14 :       CALL reallocate(atom_info%r, 1, 3, 1, natom)
     773          14 :       CALL reallocate(atom_info%atm_mass, 1, natom)
     774          14 :       CALL reallocate(atom_info%atm_charge, 1, natom)
     775          14 :       CALL reallocate(atom_info%occup, 1, natom)
     776          14 :       CALL reallocate(atom_info%beta, 1, natom)
     777             : 
     778          14 :       IF (.NOT. topology%para_res) atom_info%resid(:) = 1
     779             : 
     780          14 :       topology%natoms = natom
     781             :       CALL cp_print_key_finished_output(iw, logger, subsys_section, &
     782          14 :                                         "PRINT%TOPOLOGY_INFO/G96_INFO")
     783          14 :       CALL timestop(handle)
     784             : 
     785          42 :    END SUBROUTINE read_coordinate_g96
     786             : 
     787             : END MODULE topology_gromos
     788             : 

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