Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix warnings #41

Merged
merged 13 commits into from
Oct 4, 2024
Merged

Fix warnings #41

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
13 commits
Select commit Hold shift + click to select a range
b79b06d
Fix Wtabs warning; remove trailing whitespaces
foxtran Sep 30, 2024
8a378ef
Remove trailing whitespaces
foxtran Sep 30, 2024
d4d0c70
Remove comma after write statement
foxtran Sep 30, 2024
337ad7f
Remove unused variables
foxtran Sep 30, 2024
b312354
Remove unused variables
foxtran Sep 30, 2024
0f947b3
Default value for epsilon
foxtran Sep 30, 2024
fe85f7b
Remove unused variables
foxtran Sep 30, 2024
603002c
Fix conversion
foxtran Sep 30, 2024
3948531
Remove remove unused variables
foxtran Sep 30, 2024
acc98f3
Remove comma after write statement
foxtran Sep 30, 2024
bb3ebef
Remove unused variables; 0 -> 0._wp
foxtran Sep 30, 2024
7fc70b8
Remove unused variables; 0 -> 0._wp
foxtran Sep 30, 2024
f9e0c7e
Remove unused variables
foxtran Sep 30, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
106 changes: 50 additions & 56 deletions app/main.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -25,7 +25,6 @@ program CPCMX
use, intrinsic :: iso_fortran_env, only : output_unit, error_unit, input_unit
implicit none
character(len=*), parameter :: prog_name = "cpx"
logical :: ex
integer :: ioerror

real(wp), allocatable :: isodens_rad(:)
Expand All @@ -36,13 +35,12 @@ program CPCMX

type(calculation_type) :: calc
type(configuration_type) :: config
type(parameter_type) :: parameter
type(error_type), allocatable :: error




!! ------------------------------------------------------------


!! ------------------------------------------------------------
!! Read Command Line Arguments and set Parameters accordingly
!! ------------------------------------------------------------
Call timer%push("total")
Expand All @@ -54,7 +52,7 @@ program CPCMX
else
Call initialize_param(config%sac_param_path,calc%param,error)
end if
Call check_error(error)
Call check_error(error)
if (config%ML) then
Call init_pr
write(*,*) "Machine Learning Mode selected. Will Only Write an ML.data file." !! ML Mode deprecated
Expand All @@ -69,10 +67,10 @@ program CPCMX
! write(*,*) "Reading Sigma Profile"
! Call read_singlesig(solvent_sigma,config%csm_solvent,solvent_volume)
! Call read_singlesig(solute_sigma,config%csm_solute,solute_volume)
!
!
! Call read_triplesig(solvent_sigma3,config%csm_solvent,solvent_volume)
! Call read_triplesig(solute_sigma3,config%csm_solute,solute_volume)
!else
!else
!! ----------------------------------------------------------------------------------
!! Creating COSMO Files with QC packages
!! ----------------------------------------------------------------------------------
Expand All @@ -92,12 +90,12 @@ program CPCMX
error stop
end select
Call check_error(error)
Call timer%pop()
end if
Call timer%pop()
end if
!! ----------------------------------------------------------------------------------
!! Create the Sigma Profile from COSMO files
!! ----------------------------------------------------------------------------------

Call timer%push("sigma_av")
!! ------------------------------------------------------------------------------------
!! Read necessary COSMO Data
Expand All @@ -116,7 +114,7 @@ program CPCMX
call check_error(error)
Call read_cosmo(config%csm_solute,calc%solute,config%database,error)
call check_error(error)

!! ------------------------------------------------------------------------------------
!! Sigma Charge Averaging and creating of a single Sigma Profile for Solute and Solvent
!! ------------------------------------------------------------------------------------
Expand All @@ -130,7 +128,7 @@ program CPCMX
!! Determination of Atoms in Rings, necessary for the PR2018 EOS and ER Correction
!! ------------------------------------------------------------------------------------
if ((config%ML) .OR. (.NOT. config%model .EQ. "sac")) then
Call timer%push("bondings")
Call timer%push("bondings")
write(output_unit,'(5x,a)') "Determine Ring atoms and HB groups."
Call calc%init_bonding()
Call timer%pop()
Expand All @@ -147,14 +145,14 @@ program CPCMX
end if

!! ------------------------------------------------------------------------------------
!! Exit here if you only want Sigma Profiles to be created
!! Exit here if you only want Sigma Profiles to be created
!! ------------------------------------------------------------------------------------
if (config%prof) then;
write(*,*) "Only Profile mode choosen, exiting."
stop
end if
!end if


!! ------------------------------------------------------------------------------------
!! Choice of the different post COSMO Models (sac,sac2010,sac2013,CPCM-X)
Expand All @@ -179,7 +177,7 @@ program CPCMX
! &config%smd_solvent,config%smd_param_path,config%smd_default)
!
! case("sac2010")
!
!
! Call sac_gas(solute_energy,id_scr,solute_area,solute_sv,solute_su,solute_pot)
! Call sac_2010(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume)
! if (config%ML) Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol)
Expand All @@ -202,7 +200,7 @@ program CPCMX
! Call sac_2013(solvent_sigma3,solute_sigma3,solvent_volume,solute_volume,sac_disp)
! Call pr2018(solute_area,solute_elements,solute_ident,oh_sol,nh_sol,near_sol)
! case ("crs")

!! CPCM-RS calculation starts here !!

! Calculation of Solvent Phase energies
Expand All @@ -226,7 +224,7 @@ program CPCMX
"| Gas Phase Results |",&
" ------------------------------------------------- ", &
""

write(output_unit,'(5x,a,t30,F15.8,2x,a)') &
"E_COSMO:", calc%solute%energy, "Eh", &
"E_COSMO+dE:", (calc%solute%energy+calc%dG_cc),"Eh", &
Expand All @@ -241,7 +239,7 @@ program CPCMX
"Solvent atomic mass:", AtomicMass(calc%solvent%element), "a.u.", &
"State correction", calc%dG_ss, "Eh", &
""

Call timer%push("cds")
if (config%isodens) then
Call get_isodens_radii(calc%solute%xyz,calc%solute%id,calc%solute%atom_xyz,isodens_rad)
Expand All @@ -250,13 +248,13 @@ program CPCMX
"| Isodensity Radii |",&
" ------------------------------------------------- ", &
""
write(output_unit,'(5x,a)'), &
write(output_unit,'(5x,a)') &
"Isodensity Flag used, calculated isodensity radii:",&
""
write(output_unit,'(10x,a,t30,a)'), &
write(output_unit,'(10x,a,t30,a)') &
"Atom Number:", "[A]"
do i=1,maxval(calc%solute%id)
write(output_unit,'(10x,I0,t30,F4.2)'),&
write(output_unit,'(10x,I0,t30,F4.2)') &
i, isodens_rad(i)
end do
write(output_unit,'(a)') ""
Expand All @@ -273,13 +271,13 @@ program CPCMX
Call timer%pop()

!end select

write(output_unit,'(10x,a)') &
" ------------------------------------------------- ",&
"| Results |",&
" ------------------------------------------------- ", &
""

if (config%ML) then
write(*,*) "Writing ML data in ML.data"
Call System("paste --delimiters='' ML.energy ML.gamma ML.pr > ML.data")
Expand Down Expand Up @@ -319,7 +317,7 @@ program CPCMX
write(*,*) "total"//repeat(" ", 18)//format_time(ttime)
do i = 1,size(label)
stime = timer%get(label(i))
write(*,*) label(i)//repeat(" ",3)//format_time(stime)
write(*,*) label(i)//repeat(" ",3)//format_time(stime)
end do
end block
end if
Expand All @@ -345,7 +343,7 @@ subroutine help(unit)
" --inp", "Allows to specify an input file for advanced configuration.", &
" --help", "Show this help message"
write(unit, '(a)')

end subroutine help

subroutine sample(filename,rc)
Expand Down Expand Up @@ -433,20 +431,19 @@ subroutine get_arguments(config, error)
type(error_type), allocatable, intent(out) :: error

integer :: iarg, narg
real(wp) :: val
character(len=:), allocatable :: arg, home
logical :: ex


Call get_variable("CPXHOME",home)

if (.not.allocated(home)) then
Call move_line("/",home)
else
if (home(len(home):len(home)) .ne. "/") call move_line(home//"/",home)
end if
ex=.false.


config%isodens=.false.
iarg = 0
Expand Down Expand Up @@ -480,7 +477,7 @@ subroutine get_arguments(config, error)
end if
call fatal_error(error, "Too many positional arguments present")
exit
case ("--prog")
case ("--prog")
iarg=iarg+1
call get_argument(iarg,arg)
call move_alloc(arg, config%qc_calc)
Expand Down Expand Up @@ -521,7 +518,7 @@ subroutine get_arguments(config, error)

if (config%isodens) then
config%qc_calc="tm"
inquire(file=config%database//"/isodens/"//config%sac_param_path, exist=ex)
inquire(file=config%database//"/isodens/"//config%sac_param_path, exist=ex)
if (ex) then
config%database=config%database//"/isodens"
else
Expand Down Expand Up @@ -570,7 +567,7 @@ subroutine get_arguments(config, error)
end if
end if
end if

if ((.not.(allocated(config%input))) .AND. (.not. (allocated(config%smd_solvent)))) then
if (.not.allocated(error)) then
call help(output_unit)
Expand All @@ -585,17 +582,17 @@ subroutine get_arguments(config, error)
end if
end if

end subroutine get_arguments
end subroutine get_arguments

!> Subroutine to Read the CPCM-SACMD Input File
subroutine read_input(config,error)
type(configuration_type) :: config
type(error_type), allocatable :: error

character(len=100) :: sac_param_path, smd_param_path, line
character(len=100) :: line

integer :: io_error, i, n,j, equal
logical :: ex, started
integer :: io_error, i, j, equal
logical :: ex

character(len=:), allocatable :: keyword, substring

Expand Down Expand Up @@ -637,7 +634,7 @@ subroutine read_input(config,error)
else
Call move_line(line(j:i-1),keyword)
end if

select case(keyword)
case ('TM','tm')
if (allocated(config%qc_calc)) then
Expand Down Expand Up @@ -690,7 +687,7 @@ subroutine read_input(config,error)
if (allocated(substring)) deallocate(substring)
j=i+1
end if
end do
end do

Read(input_unit,'(A)',iostat=io_error,err=255) line !Comment Line
Read(input_unit,'(A)',iostat=io_error,err=255) line
Expand All @@ -700,10 +697,10 @@ subroutine read_input(config,error)
Read(input_unit,*,iostat=io_error,err=255) line, config%probe
Call move_line(line,config%smd_solvent)
Read(input_unit,*,iostat=io_error,err=255) config%T
SysTemp=config%T
SysTemp=config%T
config%z1=0.995
config%z2=0.005

255 if (io_error .NE. 0) error stop "Check Input File."
end subroutine read_input

Expand All @@ -722,18 +719,15 @@ subroutine use_default(config, solv, home, error)
type(toml_error), allocatable :: config_error

character(len=:), allocatable, intent(in) :: home


type(toml_key), allocatable, dimension(:) :: list
integer :: stat
character(len=255) :: line
character(:), allocatable :: line2
logical :: ex
character(len=10) :: control, command
integer :: nconf, io

character(len=:), allocatable :: user

if (solv .eq. '') then
Call fatal_error(error,'The Solvent you specified is not available.')
return
Expand Down Expand Up @@ -761,10 +755,10 @@ subroutine use_default(config, solv, home, error)
if (ex) then
config%config_path="/home/"//user//"/cpcmx.toml"
else

inquire(file=home//"cpcmx.toml",exist=ex)

if (.not. ex) then
if (.not. ex) then
!call fatal_error(error, "No configuration found in "//home)
return
else
Expand All @@ -781,7 +775,7 @@ subroutine use_default(config, solv, home, error)
call config_table%get_keys(list)
do nconf=1,size(list)
select case(list(nconf)%key)
case("prog")
case("prog")
if (allocated(config%qc_calc)) cycle
call get_value(config_table,list(nconf),line2)
if (line2 .eq. "NONE") cycle
Expand Down Expand Up @@ -841,22 +835,22 @@ subroutine move_line(line,aline,hignore)

if (present(hignore)) then
if (.not. hignore) ignore=.false.
end if
end if

if (allocated(aline)) deallocate(aline)

if (ignore) then
do i= 1,len(trim(line))
if (line(i:i) .EQ. "#") then
if (line(i:i) .EQ. "#") then
allocate(character(len(trim(line(1:i-1)))) :: aline)
aline=trim(line(1:i-1))
exit
end if
end if
if (i .EQ. len(trim(line))) then
allocate(character(len(trim(line(1:i)))) :: aline)
aline=trim(line(1:i))
exit
end if
end if
end do
else
allocate(character(len(trim(line))) :: aline)
Expand Down Expand Up @@ -888,21 +882,21 @@ subroutine echo_init(config)
"Solvent:", config%smd_solvent, &
"Corresponding COSMO File:", config%csm_solvent

if (allocated(config%qc_calc)) then
if (allocated(config%qc_calc)) then
write(output_unit,'(5x,a,t35,a)') &
"QC Program:", config%qc_calc
else
write(output_unit,'(5x,a,t35,a)') &
"Solute COSMO File:", config%csm_solute
end if

end subroutine echo_init

subroutine check_error(error)
type(error_type), intent(in), allocatable :: error

integer :: point

if (allocated(error)) then
write(error_unit,'(a)') ""
point=index(error%message,".")
Expand Down
3 changes: 2 additions & 1 deletion src/cpcmx/data.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -467,8 +467,9 @@ end function density
function minnesota_eps(solvent,error) result(epsilon)
character(len=*), intent(in) :: solvent
type(error_type), allocatable :: error
real(wp):: epsilon
real(wp) :: epsilon

epsilon=ieee_value(epsilon,ieee_positive_inf)
select case(solvent_name(solvent))
case('infinity','inf')
epsilon=ieee_value(epsilon,ieee_positive_inf)
Expand Down
Loading
Loading