(git:374b731)
Loading...
Searching...
No Matches
topology_cp2k.F
Go to the documentation of this file.
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! **************************************************************************************************
8MODULE topology_cp2k
9
10 USE cell_types, ONLY: cell_type,&
11 scaled_to_real
12 USE cp_log_handling, ONLY: cp_get_default_logger,&
13 cp_logger_type
14 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
15 cp_print_key_unit_nr
16 USE cp_parser_methods, ONLY: parser_get_object,&
17 parser_test_next_token,&
18 read_integer_object
19 USE cp_parser_types, ONLY: cp_parser_type,&
20 parser_create,&
21 parser_release
22 USE cp_units, ONLY: cp_unit_to_cp2k
23 USE input_section_types, ONLY: section_get_ival,&
24 section_get_rval,&
25 section_vals_get,&
26 section_vals_get_subs_vals,&
27 section_vals_type,&
28 section_vals_val_get,&
29 section_vals_val_set
30 USE kinds, ONLY: default_string_length,&
31 dp,&
32 max_line_length
33 USE memory_utilities, ONLY: reallocate
34 USE message_passing, ONLY: mp_para_env_type
35 USE periodic_table, ONLY: nelem,&
36 ptable
37 USE string_table, ONLY: id2str,&
38 s2s,&
39 str2id
40 USE topology_types, ONLY: atom_info_type,&
41 topology_parameters_type
42#include "./base/base_uses.f90"
43
44 IMPLICIT NONE
45
46 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'topology_cp2k'
47
48 PRIVATE
49 PUBLIC :: read_coordinate_cp2k
50
51CONTAINS
52
53! **************************************************************************************************
54!> \brief Read the CP2K &COORD section from an external file, i.e. read
55!> atomic coordinates and molecule/residue information in CP2K format.
56!> \param topology ...
57!> \param para_env ...
58!> \param subsys_section ...
59!> \date 17.01.2011 (Creation, MK)
60!> \author Matthias Krack (MK)
61!> \version 1.0
62! **************************************************************************************************
63 SUBROUTINE read_coordinate_cp2k(topology, para_env, subsys_section)
64
65 TYPE(topology_parameters_type) :: topology
66 TYPE(mp_para_env_type), POINTER :: para_env
67 TYPE(section_vals_type), POINTER :: subsys_section
68
69 CHARACTER(LEN=*), PARAMETER :: routinen = 'read_coordinate_cp2k'
70
71 CHARACTER(LEN=default_string_length) :: string
72 CHARACTER(LEN=max_line_length) :: error_message
73 INTEGER :: handle, i, ian, iw, natom, newsize, &
74 number_of_atoms
75 LOGICAL :: eof, explicit, scaled_coordinates
76 REAL(kind=dp) :: pfactor, unit_conv
77 REAL(kind=dp), DIMENSION(3) :: r
78 TYPE(atom_info_type), POINTER :: atom_info
79 TYPE(cell_type), POINTER :: cell
80 TYPE(cp_logger_type), POINTER :: logger
81 TYPE(cp_parser_type), POINTER :: parser
82 TYPE(section_vals_type), POINTER :: coord_section
83
84 CALL timeset(routinen, handle)
85
86 NULLIFY (coord_section)
87 NULLIFY (logger)
88 NULLIFY (parser)
89 logger => cp_get_default_logger()
90 iw = cp_print_key_unit_nr(logger, subsys_section, "PRINT%TOPOLOGY_INFO/XYZ_INFO", &
91 extension=".subsysLog")
92
93 ! Check if there is a &COORD section
94 coord_section => section_vals_get_subs_vals(subsys_section, "COORD")
95 CALL section_vals_get(coord_section, explicit=explicit)
96 IF (explicit) THEN
97 CALL section_vals_val_get(coord_section, "UNIT", c_val=string)
98 CALL section_vals_val_get(coord_section, "SCALED", l_val=scaled_coordinates)
99 ELSE
100 ! The default is Cartesian coordinates in Angstrom
101 scaled_coordinates = .false.
102 string = "angstrom"
103 END IF
104 unit_conv = cp_unit_to_cp2k(1.0_dp, trim(string))
105
106 atom_info => topology%atom_info
107 cell => topology%cell_muc
108
109 IF (iw > 0) THEN
110 WRITE (unit=iw, fmt="(T2,A)") &
111 "BEGIN of COORD section data read from file "//trim(topology%coord_file_name)
112 END IF
113
114 pfactor = section_get_rval(subsys_section, "TOPOLOGY%MEMORY_PROGRESSION_FACTOR")
115 number_of_atoms = section_get_ival(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS")
116 IF (number_of_atoms < 1) THEN
117 newsize = 1000
118 ELSE
119 newsize = number_of_atoms
120 END IF
121
122 CALL reallocate(atom_info%id_molname, 1, newsize)
123 CALL reallocate(atom_info%id_resname, 1, newsize)
124 CALL reallocate(atom_info%resid, 1, newsize)
125 CALL reallocate(atom_info%id_atmname, 1, newsize)
126 CALL reallocate(atom_info%r, 1, 3, 1, newsize)
127 CALL reallocate(atom_info%atm_mass, 1, newsize)
128 CALL reallocate(atom_info%atm_charge, 1, newsize)
129 CALL reallocate(atom_info%occup, 1, newsize)
130 CALL reallocate(atom_info%beta, 1, newsize)
131 CALL reallocate(atom_info%id_element, 1, newsize)
132
133 topology%molname_generated = .false.
134 ! Element is assigned on the basis of the atm_name
135 topology%aa_element = .true.
136
137 ALLOCATE (parser)
138 CALL parser_create(parser, topology%coord_file_name, para_env=para_env)
139
140 natom = 0
141 DO
142 CALL parser_get_object(parser, object=string, newline=.true., at_end=eof)
143 IF (eof) EXIT
144 natom = natom + 1
145 IF (natom > SIZE(atom_info%id_atmname)) THEN
146 newsize = int(pfactor*natom)
147 CALL reallocate(atom_info%id_molname, 1, newsize)
148 CALL reallocate(atom_info%id_resname, 1, newsize)
149 CALL reallocate(atom_info%resid, 1, newsize)
150 CALL reallocate(atom_info%id_atmname, 1, newsize)
151 CALL reallocate(atom_info%r, 1, 3, 1, newsize)
152 CALL reallocate(atom_info%atm_mass, 1, newsize)
153 CALL reallocate(atom_info%atm_charge, 1, newsize)
154 CALL reallocate(atom_info%occup, 1, newsize)
155 CALL reallocate(atom_info%beta, 1, newsize)
156 CALL reallocate(atom_info%id_element, 1, newsize)
157 END IF
158 error_message = ""
159 CALL read_integer_object(string, ian, error_message)
160 IF (len_trim(error_message) == 0) THEN
161 ! Integer value found: assume atomic number, check it, and load
162 ! the corresponding element symbol if valid
163 IF ((ian < 0) .OR. (ian > nelem)) THEN
164 error_message = "Invalid atomic number <"//trim(string)// &
165 "> found in the xyz file <"//trim(topology%coord_file_name)//">!"
166 cpabort(trim(error_message))
167 ELSE
168 atom_info%id_atmname(natom) = str2id(s2s(ptable(ian)%symbol))
169 END IF
170 ELSE
171 atom_info%id_atmname(natom) = str2id(s2s(string))
172 END IF
173 ! Read x, y, and z coordinate of the current atom
174 DO i = 1, 3
175 CALL parser_get_object(parser, object=r(i))
176 END DO
177 IF (scaled_coordinates) THEN
178 CALL scaled_to_real(atom_info%r(1:3, natom), r, cell)
179 ELSE
180 atom_info%r(1:3, natom) = r(1:3)*unit_conv
181 END IF
182 IF (parser_test_next_token(parser) /= "EOL") THEN
183 CALL parser_get_object(parser, object=string)
184 atom_info%id_molname(natom) = str2id(s2s(string))
185 IF (parser_test_next_token(parser) /= "EOL") THEN
186 CALL parser_get_object(parser, object=string)
187 atom_info%id_resname(natom) = str2id(s2s(string))
188 ELSE
189 atom_info%id_resname(natom) = atom_info%id_molname(natom)
190 END IF
191 ELSE
192 string = ""
193 WRITE (unit=string, fmt="(I0)") natom
194 atom_info%id_molname(natom) = str2id(s2s(trim(id2str(atom_info%id_atmname(natom)))//trim(string)))
195 atom_info%id_resname(natom) = atom_info%id_molname(natom)
196 topology%molname_generated = .true.
197 END IF
198 atom_info%resid(natom) = 1
199 atom_info%id_element(natom) = atom_info%id_atmname(natom)
200 atom_info%atm_mass(natom) = huge(0.0_dp)
201 atom_info%atm_charge(natom) = -huge(0.0_dp)
202 IF (iw > 0) THEN
203 WRITE (unit=iw, fmt="(T2,A,3F20.8,2(2X,A))") &
204 trim(id2str(atom_info%id_atmname(natom))), atom_info%r(1:3, natom), &
205 adjustl(trim(id2str(atom_info%id_molname(natom)))), &
206 adjustl(trim(id2str(atom_info%id_resname(natom))))
207 END IF
208 IF (natom == number_of_atoms) EXIT
209 END DO
210
211 CALL parser_release(parser)
212 DEALLOCATE (parser)
213
214 topology%natoms = natom
215 CALL reallocate(atom_info%id_molname, 1, natom)
216 CALL reallocate(atom_info%id_resname, 1, natom)
217 CALL reallocate(atom_info%resid, 1, natom)
218 CALL reallocate(atom_info%id_atmname, 1, natom)
219 CALL reallocate(atom_info%r, 1, 3, 1, natom)
220 CALL reallocate(atom_info%atm_mass, 1, natom)
221 CALL reallocate(atom_info%atm_charge, 1, natom)
222 CALL reallocate(atom_info%occup, 1, natom)
223 CALL reallocate(atom_info%beta, 1, natom)
224 CALL reallocate(atom_info%id_element, 1, natom)
225
226 CALL section_vals_val_set(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS", i_val=natom)
227
228 IF (iw > 0) THEN
229 WRITE (unit=iw, fmt="(T2,A)") &
230 "END of COORD section data read from file "//trim(topology%coord_file_name)
231 END IF
232
233 CALL cp_print_key_finished_output(iw, logger, subsys_section, &
234 "PRINT%TOPOLOGY_INFO/XYZ_INFO")
235
236 CALL timestop(handle)
237
238 END SUBROUTINE read_coordinate_cp2k
239
240END MODULE topology_cp2k
cp_parser_methods::parser_get_object
Definition cp_parser_methods.F:54
memory_utilities::reallocate
Definition memory_utilities.F:27
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::scaled_to_real
subroutine, public scaled_to_real(r, s, cell)
Transform scaled cell coordinates real coordinates. r=h*s.
Definition cell_types.F:516
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_parser_methods
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_methods.F:20
cp_parser_methods::read_integer_object
elemental subroutine, public read_integer_object(string, object, error_message)
Returns an integer number read from a string including products of integer numbers like iz1*iz2*iz3.
Definition cp_parser_methods.F:1374
cp_parser_methods::parser_test_next_token
character(len=3) function, public parser_test_next_token(parser, string_length)
Test next input object.
Definition cp_parser_methods.F:691
cp_parser_types
Utility routines to read data from files. Kept as close as possible to the old parser because.
Definition cp_parser_types.F:21
cp_parser_types::parser_release
subroutine, public parser_release(parser)
releases the parser
Definition cp_parser_types.F:109
cp_parser_types::parser_create
subroutine, public parser_create(parser, file_name, unit_nr, para_env, end_section_label, separator_chars, comment_char, continuation_char, quote_char, section_char, parse_white_lines, initial_variables, apply_preprocessing)
Start a parser run. Initial variables allow to @SET stuff before opening the file.
Definition cp_parser_types.F:147
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_get_rval
real(kind=dp) function, public section_get_rval(section_vals, keyword_name)
...
Definition input_section_types.F:941
input_section_types::section_vals_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition input_section_types.F:1216
input_section_types::section_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1040
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::max_line_length
integer, parameter, public max_line_length
Definition kinds.F:59
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
periodic_table
Periodic Table related data definitions.
Definition periodic_table.F:28
periodic_table::ptable
type(atom), dimension(0:nelem), public ptable
Definition periodic_table.F:65
periodic_table::nelem
integer, parameter, public nelem
Definition periodic_table.F:63
string_table
generates a unique id number for a string (str2id) that can be used two compare two strings....
Definition string_table.F:22
string_table::s2s
character(len=default_string_length) function, public s2s(str)
converts a string in a string of default_string_length
Definition string_table.F:141
string_table::str2id
integer function, public str2id(str)
returns a unique id for a given string, and stores the string for later retrieval using the id.
Definition string_table.F:72
string_table::id2str
character(len=default_string_length) function, public id2str(id)
returns the string associated with a given id
Definition string_table.F:115
topology_cp2k
Definition topology_cp2k.F:8
topology_cp2k::read_coordinate_cp2k
subroutine, public read_coordinate_cp2k(topology, para_env, subsys_section)
Read the CP2K &COORD section from an external file, i.e. read atomic coordinates and molecule/residue...
Definition topology_cp2k.F:64
topology_types
Definition topology_types.F:18
topology
Control for reading in different topologies and coordinates.
Definition topology.F:13
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_parser_types::cp_parser_type
represent a parser
Definition cp_parser_types.F:77
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
topology_types::atom_info_type
Definition topology_types.F:35
topology_types::topology_parameters_type
Definition topology_types.F:142