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Improve docs for function strings

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Sebastian Wellig 2026-02-06 14:26:07 +01:00 • committed by GitHub
parent 9b8827b5d4
commit e0aa991fa9
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3 changed files with 35 additions and 8 deletions
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31
src/common/fparser.F
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@ -28,7 +28,8 @@ MODULE fparser
parsef, & ! Parse single function string
evalf, & ! Evaluate single function
finalizef, & ! Finalize the function parser
evalfd
evalfd, &
docf
INTEGER, PUBLIC :: EvalErrType ! =0: no error occurred, >0: evaluation error
!------- -------- --------- --------- --------- --------- --------- --------- -------
PRIVATE
@ -1141,5 +1142,33 @@ CONTAINS
END IF
vals(ipar) = xval
END FUNCTION evalfd
!
! **************************************************************************************************
!> \brief ...
!> \return ...
! **************************************************************************************************
FUNCTION docf() RESULT(doc)
!----- -------- --------- --------- --------- --------- --------- --------- -------
! Returns documentation for function parser and its available operators and functions
!----- -------- --------- --------- --------- --------- --------- --------- -------
CHARACTER(LEN=:), ALLOCATABLE :: doc
INTEGER :: i
!----- -------- --------- --------- --------- --------- --------- --------- -------
doc = doc//"A functional form is specified. Mathematical Operators recognized are "
DO i = cAdd, cPow
IF (i > cAdd) doc = doc//", "
doc = doc//Ops(i)
END DO
doc = doc//" or alternatively **, whereas symbols for brackets must be (). The function"// &
" parser recognizes the Fortran 90 intrinsic functions "
DO i = cAbs, cErfc
IF (i > cAbs) doc = doc//", "
doc = doc//TRIM(Funcs(i))
END DO
doc = doc//". Parsing for intrinsic functions is not case sensitive."
END FUNCTION docf
END MODULE fparser

3
src/input_cp2k_colvar.F
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@ -20,6 +20,7 @@ MODULE input_cp2k_colvar
high_print_level,&
low_print_level
USE cp_units, ONLY: cp_unit_to_cp2k
USE fparser, ONLY: docf
USE input_constants, ONLY: gaussian,&
numerical,&
rmsd_all,&
@ -2071,7 +2072,7 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="COMBINE_COLVAR", &
description="Allows the possibility to combine several COLVARs into one COLVAR "// &
"with a generic function.", &
"with a generic function. "//docf(), &
n_keywords=1, n_subsections=0, repeats=.FALSE.)
NULLIFY (keyword, subsection)

9
src/input_cp2k_mm.F
View file

@ -29,6 +29,7 @@ MODULE input_cp2k_mm
do_ff_amber, do_ff_charmm, do_ff_cubic, do_ff_fues, do_ff_g87, do_ff_g96, do_ff_harmonic, &
do_ff_legendre, do_ff_mixed_bend_stretch, do_ff_mm2, do_ff_mm3, do_ff_mm4, do_ff_morse, &
do_ff_opls, do_ff_quartic, do_ff_undef
USE fparser, ONLY: docf
USE input_constants, ONLY: use_mom_ref_coac,&
use_mom_ref_com,&
use_mom_ref_user,&
@ -1300,11 +1301,7 @@ CONTAINS
CPASSERT(.NOT. ASSOCIATED(section))
CALL section_create(section, __LOCATION__, name="GENPOT", &
description="This section specifies the input parameters for a generic potential type. "// &
"A functional form is specified. Mathematical Operators recognized are +, -, *, /, ** "// &
"or alternatively ^, whereas symbols for brackets must be (). "// &
"The function parser recognizes the (single argument) Fortran 90 intrinsic functions "// &
"abs, exp, log10, log, sqrt, sinh, cosh, tanh, sin, cos, tan, asin, acos, atan, erf, erfc. "// &
"Parsing for intrinsic functions is not case sensitive.", &
docf(), &
n_keywords=1, n_subsections=0, repeats=.TRUE.)
NULLIFY (keyword)
@ -1318,7 +1315,7 @@ CONTAINS
CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
description="Specifies the functional form in mathematical notation.", &
usage="FUNCTION a*EXP(-b*x^2)/x+D*log10(x)", type_of_var=lchar_t, &
usage="FUNCTION a\*EXP(-b\*x^2)/x+D\*log10(x)", type_of_var=lchar_t, &
n_var=1)
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)