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deriv.f
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module deriv
contains
subroutine derivs(file1,dmode)
use defs
implicit none
! calculates the first derivative of the second column wrt the
! first one from finite differences
!
character(len=*) file1,dmode
! internal variables
double precision, allocatable :: rgrid(:),field(:)
double precision, allocatable :: field_deriv(:) ! derivative
character(len=256) line
integer ndata ! number of data in file1
integer idata
double precision h ! stepsize
character(len=256) file1a
!
if(talk) print fsubstart,"derivs"
if (talk) print '(8x,"file: ",A40)',file1
if (talk) print '(8x,"derivative mode: ",A40)',dmode
!
! begin read grid and field from file
open(51,file=file1,status="old",err=101)
ndata=0
10 read(51,'(A256)',end=11,err=101) line
line=adjustl(line)
if(len_trim(line).gt.0.and.line(1:1).ne."#") ndata=ndata+1
goto 10
11 rewind(51)
allocate(rgrid(ndata),field(ndata))
idata=1
12 read(51,'(A256)',end=13,err=101) line
line=adjustl(line)
if(len_trim(line).gt.0.and.line(1:1).ne."#") then
read(line(1:256),*) rgrid(idata),field(idata)
idata=idata+1
end if
goto 12
13 close(51)
! end read grid and field from file
!
! calculate derivative
allocate(field_deriv(ndata))
field_deriv=0.0D0
select case(dmode)
case('cd') ! first derivative, central differences
if (ndata.le.1) goto 300
! central difference derivative except for the borders:
do idata=2,ndata-1
field_deriv(idata)=(field(idata+1)
& -field(idata-1))
& /(rgrid(idata+1)-rgrid(idata-1))
end do
! one-sided derivative at the borders:
do idata=1,1
field_deriv(idata)=(field(idata+1)
& -field(idata))
& /(rgrid(idata+1)-rgrid(idata))
end do
do idata=ndata,ndata
field_deriv(idata)=(field(idata)
& -field(idata-1))
& /(rgrid(idata)-rgrid(idata-1))
end do
case('cd2') ! second derivative, central diff.
if (ndata.le.1) goto 300
! central second order difference derivative except for the borders:
do idata=2,ndata-1
h=0.5d0*(rgrid(idata+1)-rgrid(idata-1))
field_deriv(idata)=(field(idata+1)
& -2.0d0*field(idata)+field(idata-1))/h**2
end do
! one-sided second order derivative at the borders:
do idata=1,1
h=0.5d0*(rgrid(idata+2)-rgrid(idata))
field_deriv(idata)=(field(idata+2)
& -2.0d0*field(idata+1)+field(idata))/h**2
end do
do idata=ndata,ndata
h=0.5d0*(rgrid(idata)-rgrid(idata-2))
field_deriv(idata)=(field(idata-2)
& -2.0d0*field(idata-1)+field(idata))/h**2
end do
case('fps') ! 5-point stencil for 1. deriv.
if (ndata.le.2) goto 300
! central difference first derivative except for the borders:
do idata=3,ndata-2
h=0.5d0*(rgrid(idata+1)-rgrid(idata-1))
field_deriv(idata)=(-field(idata+2)+8.0d0*field(idata+1)
& -8.0d0*field(idata-1)+field(idata-2))/(12.0d0*h)
end do
! one-sided second order derivative at the borders:
do idata=1,2
h=0.5d0*(rgrid(idata+2)-rgrid(idata))
field_deriv(idata)=(field(idata+1)
& -field(idata))
& /(rgrid(idata+1)-rgrid(idata))
end do
do idata=ndata-1,ndata
h=0.5d0*(rgrid(idata)-rgrid(idata-2))
field_deriv(idata)=(field(idata)
& -field(idata-1))
& /(rgrid(idata)-rgrid(idata-1))
end do
case default
goto 200
end select
!
! begin write deriv. to disk
write(file1a,'(a,a)') adjustl(trim(file1)),".deriv"
open(51,file=trim(file1a),status="replace")
do idata=1,ndata
write(51,'(F10.6,F15.6)') rgrid(idata),field_deriv(idata)
end do
close(51)
! end write deriv. to disk
!
! end normally:
if(talk) print fsubendext, "derivs"
return
!
! Errors:
101 nerr=nerr+1
print ferrmssg," when opening/reading file1"
close(51)
return
102 nerr=nerr+1
print ferrmssg," when opening/reading file2"
close(51)
return
200 nerr=nerr+1
print ferrmssg," unknown deriv_mode. Consult help (cofima --help)"
close(51)
return
300 nerr=nerr+1
print ferrmssg," data array too short for this deriv_mode."
return
!
end subroutine derivs
!----------------------------------------------------------------------------
subroutine integrate(file1,imode)
use defs
implicit none
! calculates the integral of the second column wrt the
! first one
!
character(len=*) file1,imode
! internal variables
double precision, allocatable :: rgrid(:),field(:)
double precision, allocatable :: field_integ(:) ! integrated function
character(len=256) line
integer ndata ! number of data in file1
integer idata
double precision h ! stepsize
character(len=256) file1a
!
if(talk) print fsubstart,"integrate"
if (talk) print '(8x,"file: ",A40)',file1
if (talk) print '(8x,"integration mode: ",A40)',imode
!
! begin read grid and field from file
open(51,file=file1,status="old",err=101)
ndata=0
10 read(51,'(A256)',end=11,err=101) line
line=adjustl(line)
if(line(1:1).ne."#") ndata=ndata+1
goto 10
11 rewind(51)
allocate(rgrid(ndata),field(ndata))
idata=1
12 read(51,'(A256)',end=13,err=101) line
line=adjustl(line)
if(line(1:1).ne."#") then
read(line(1:256),*) rgrid(idata),field(idata)
idata=idata+1
end if
goto 12
13 close(51)
! end read grid and field from file
!
! calculate integrated function
allocate(field_integ(ndata))
field_integ=0.0D0
select case(imode)
case('riemann') ! Riemann sum
if (ndata.lt.1) goto 300
do idata=2,ndata
field_integ(idata)=field_integ(idata-1)+(rgrid(idata) &
& -rgrid(idata-1))*field(idata)
end do
case default
goto 200
end select
!
! begin write integ. to disk
write(file1a,'(a,a)') adjustl(trim(file1)),".integ"
open(51,file=trim(file1a),status="replace")
do idata=1,ndata
!write(51,'(F10.6,F15.6)') rgrid(idata),field_integ(idata)
write(51,'(E18.3,E18.3)') rgrid(idata),field_integ(idata)
end do
close(51)
! end write integ. to disk
!
! end normally:
if(talk) print fsubendext, "integrate"
return
!
! Errors:
101 nerr=nerr+1
print ferrmssg," when opening/reading file1"
close(51)
return
102 nerr=nerr+1
print ferrmssg," when opening/reading file2"
close(51)
return
200 nerr=nerr+1
print ferrmssg," unknown integ_mode. Consult help (cofima --help)"
close(51)
return
300 nerr=nerr+1
print ferrmssg," data array too short for this integ_mode."
return
!
end subroutine integrate
end module