mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6498 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
6b27f9706b
commit
32a2028114
|
|
@ -1,78 +0,0 @@
|
||||||
README.txt
|
|
||||||
|
|
||||||
lmp2traj
|
|
||||||
|
|
||||||
Version 1.0
|
|
||||||
Ara Kooser
|
|
||||||
8/1/04
|
|
||||||
|
|
||||||
Contents
|
|
||||||
I. Before you start
|
|
||||||
II. Introduction
|
|
||||||
III. Compiling the program
|
|
||||||
IV. Running the program
|
|
||||||
|
|
||||||
I. Before you start
|
|
||||||
|
|
||||||
1) Read the READMEFIRST file
|
|
||||||
2) You will need either f77 or g77 compiler
|
|
||||||
3) A text editor (VI or emacs)
|
|
||||||
4) LAMMPS
|
|
||||||
5) A graphing program that can do contours
|
|
||||||
6) A sense of adventure and humor
|
|
||||||
|
|
||||||
II. Introduction
|
|
||||||
|
|
||||||
This program will take a LAMMPS atom dump file and provide the following three
|
|
||||||
files.
|
|
||||||
1) data for making contour maps
|
|
||||||
2) density profile
|
|
||||||
3) dipole information
|
|
||||||
|
|
||||||
III. Compiling the program
|
|
||||||
|
|
||||||
To compile the program run either ./f77 lmp2traj.f or
|
|
||||||
./g77 traj.f
|
|
||||||
|
|
||||||
IV. Running the program
|
|
||||||
|
|
||||||
First you need to create a user input file. There is an example of an input file
|
|
||||||
in the examples folder.
|
|
||||||
|
|
||||||
The input file reads like this:
|
|
||||||
|
|
||||||
'atom' # dump file name, needs the ' '
|
|
||||||
1 # first frame
|
|
||||||
60 # last frame
|
|
||||||
38.26119 # x dimension of the box
|
|
||||||
44.26119 # y dimension of the box
|
|
||||||
48.33150 # z dimension of the box
|
|
||||||
90. # angles of the box, always 90
|
|
||||||
90. # angles of the box, always 90
|
|
||||||
90. # angles of the box, always 90
|
|
||||||
82844.6 # volumne of the box in cubic Angstroms
|
|
||||||
5 # water oxygen atom type from LAMMPS (#)
|
|
||||||
6 # water hydrogen atom type from LAMMPS(#)
|
|
||||||
0. # leave at 0
|
|
||||||
5. # number of atom types
|
|
||||||
0. # z shift leave at 0
|
|
||||||
5. # number of density maps
|
|
||||||
'Surface (1) ho' # Enter name/description of atom
|
|
||||||
2 # atom type number from LAMMPS
|
|
||||||
'ho' # Column name for data
|
|
||||||
0 # Defines inner sphere, in A
|
|
||||||
48.3 # Defines out sphere, in A
|
|
||||||
|
|
||||||
|
|
||||||
Make sure you have the input file and the LAMMPS atom dump file in the same
|
|
||||||
directory.
|
|
||||||
|
|
||||||
To run the program type
|
|
||||||
lmp2traj < inp_file.txt > out
|
|
||||||
|
|
||||||
This should give you three files like in the examples/output folder.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,26 +0,0 @@
|
||||||
'dump.atom'
|
|
||||||
1
|
|
||||||
3
|
|
||||||
29.00000
|
|
||||||
38.26120
|
|
||||||
44.79980
|
|
||||||
90.
|
|
||||||
90.
|
|
||||||
90.
|
|
||||||
49708.7291
|
|
||||||
1
|
|
||||||
2
|
|
||||||
0.
|
|
||||||
2.
|
|
||||||
0.
|
|
||||||
2
|
|
||||||
'Bulk (1) O-water'
|
|
||||||
1
|
|
||||||
'o*'
|
|
||||||
18.6
|
|
||||||
21.0
|
|
||||||
'Bulk (1) H-water'
|
|
||||||
2
|
|
||||||
'h*'
|
|
||||||
18.1
|
|
||||||
21.5
|
|
||||||
File diff suppressed because it is too large
Load Diff
Binary file not shown.
File diff suppressed because it is too large
Load Diff
|
|
@ -1,449 +0,0 @@
|
||||||
*23456789|123456789|123456789|123456789|123456789|123456789|123456789|12
|
|
||||||
*********************************************************************
|
|
||||||
program densprof
|
|
||||||
|
|
||||||
*********************************************************************
|
|
||||||
*** Density profile calculations for orthogonal cells
|
|
||||||
***
|
|
||||||
*** modified for more atom types (up to 20) and with generalized
|
|
||||||
*** surface map arrays - 1 array 40x50x50 for 20 atom types x2 surfaces
|
|
||||||
*** A.K. 8-13-02
|
|
||||||
*** Modified for reading in the x direction Ara Kooser
|
|
||||||
*** Modified for reading in LAMMPS files Jeff Greathouse and Ara Kooser
|
|
||||||
*** 7/19/04
|
|
||||||
*********************************************************************
|
|
||||||
|
|
||||||
implicit real*8 (a-h,o-z)
|
|
||||||
|
|
||||||
LOGICAL exists
|
|
||||||
|
|
||||||
character*12 inhist,outout,outeang,outhb,
|
|
||||||
* outsurf,outacf,outdat,outang
|
|
||||||
character name*4,file*10,text*6
|
|
||||||
character*5 mapat(20),rtype
|
|
||||||
character*8 colname(40)
|
|
||||||
character*40 mapcom(40)
|
|
||||||
character dummy*18, dummy1*12, dummy2*100
|
|
||||||
|
|
||||||
integer natom, ntype, nmaps, iconn(12), ndip(1000), mapid(20)
|
|
||||||
integer otype, htype, atype(1000)
|
|
||||||
integer itype(50000), icount(50), iwato(50000), iwath(50000,2)
|
|
||||||
|
|
||||||
dimension x(50000),y(50000),z(50000),q(50000)
|
|
||||||
dimension g(50,1000),dipx(1000),dipy(1000),dipz(1000),dip(1000)
|
|
||||||
dimension dipa(1000),dipc(1000),angdis(60,100)
|
|
||||||
dimension smap(40,50,50)
|
|
||||||
dimension amapmin(40),amapmax(40),amamap(40),psmap(40)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
dummy1='123456789|123'
|
|
||||||
|
|
||||||
c************************************
|
|
||||||
read (*,*) inhist
|
|
||||||
read (*,*) iframe1
|
|
||||||
read (*,*) iframe2
|
|
||||||
read (*,*) acell
|
|
||||||
read (*,*) bcell
|
|
||||||
read (*,*) ccell
|
|
||||||
read (*,*) alpha
|
|
||||||
read (*,*) beta
|
|
||||||
read (*,*) gamma
|
|
||||||
read (*,*) vol
|
|
||||||
read (*,*) otype
|
|
||||||
read (*,*) htype
|
|
||||||
read (*,*) watmiz
|
|
||||||
read (*,*) watmaz
|
|
||||||
read (*,*) zshift
|
|
||||||
read (*,*) nmaps
|
|
||||||
do 1 i=1,nmaps
|
|
||||||
read (*,*) mapcom(i)
|
|
||||||
read (*,*) mapid(i)
|
|
||||||
read (*,*) colname(i)
|
|
||||||
read (*,*) amapmin(i)
|
|
||||||
read (*,*) amapmax(i)
|
|
||||||
1 continue
|
|
||||||
**************************************
|
|
||||||
c write(*,*) (mapcom(i),mapid(i),colname(i),amapmin(i),
|
|
||||||
c * amapmax(i),i=1,nmaps)
|
|
||||||
name=inhist(1:4)
|
|
||||||
outout=name//'-out.txt'
|
|
||||||
outsurf=name//'-srf.txt'
|
|
||||||
outdat=name//'-dat.bin'
|
|
||||||
outang=name//'-ang.txt'
|
|
||||||
open(11,file=outout,status='new',form='formatted',err=999)
|
|
||||||
open(12,file=outsurf,status='new',form='formatted',err=999)
|
|
||||||
open(13,file=outang,status='new',form='formatted',err=999)
|
|
||||||
write(11,'(a35,a15)') 'Analysis output file - ', outout
|
|
||||||
c---- removed
|
|
||||||
write(11,'(a35,a15)') 'Input trajectory (*.asc) - ', inhist
|
|
||||||
write(11,'(a35,i7)') 'First frame to analyze - ', iframe1
|
|
||||||
write(11,'(a35,i7)') 'Total frames to analyze - ', iframe2
|
|
||||||
write(11,'(a35,i7)') 'Total number of atoms - ', natom
|
|
||||||
write(11,'(a35,i7)') 'Total number of atom types - ', ntype
|
|
||||||
if(nwat.ne.(iwat-1)) write(*,*) 'nwat.ne.(iwat-1)',nwat,(iwat-1)
|
|
||||||
write(11,'(a35,i7)/') 'Total number of H2O molecules - ',nwat
|
|
||||||
write(11,'(/a13)') 'Atom types: '
|
|
||||||
write(11,1112) (i,'=',atype(i),i=1,ntype)
|
|
||||||
write(11,'(/a18)') 'Cell parameters: '
|
|
||||||
write(11,1111) 'a=',acell,'b=',bcell,'c=',ccell
|
|
||||||
write(11,1111) 'alpha=',alpha,'beta=',beta,'gamma=',gamma
|
|
||||||
write(11,1113) 'Vol=',vol
|
|
||||||
1111 format(3(3x,a6,f10.6))
|
|
||||||
1113 format(3x,a6,f13.6/)
|
|
||||||
1112 format(6(3x,i3,a1,a5))
|
|
||||||
|
|
||||||
c***********************************************
|
|
||||||
c physical constants and conversion factors
|
|
||||||
pi=4*atan(1.)
|
|
||||||
raddeg=180./pi
|
|
||||||
rg=1.98719e-3
|
|
||||||
r3=3.e3*rg
|
|
||||||
calkj=4.184
|
|
||||||
an=0.60223
|
|
||||||
barcal=an/calkj*1.e-4
|
|
||||||
ted=ccell
|
|
||||||
c yfn=1.0/dfloat(natom)
|
|
||||||
c yfan=an*yfn
|
|
||||||
yted=1./ted
|
|
||||||
dipwat=0.41*1.60217733*10./3.33564
|
|
||||||
c**********************************************
|
|
||||||
yrc=1000./ccell
|
|
||||||
yrc1=100./ccell
|
|
||||||
yra=50./acell
|
|
||||||
yrb=50./bcell
|
|
||||||
ywz=100./(watmaz-watmiz)
|
|
||||||
yang=60./180.
|
|
||||||
c------ i=1,50 corresponds to 50 possible atom types
|
|
||||||
do 202 i=1,50
|
|
||||||
icount(i)=0
|
|
||||||
c write(*,*)(mapcom(k),colname(k),amapmin(k),
|
|
||||||
c * amapmax(k),mapid(k),k=1,nmaps)
|
|
||||||
do 201 j=1,1000
|
|
||||||
g(i,j)=0.
|
|
||||||
if(i.eq.1) then
|
|
||||||
ndip(j)=0
|
|
||||||
dipx(j)=0.
|
|
||||||
dipy(j)=0.
|
|
||||||
dipz(j)=0.
|
|
||||||
dip (j)=0.
|
|
||||||
dipa(j)=0.
|
|
||||||
dipc(j)=0.
|
|
||||||
endif
|
|
||||||
201 continue
|
|
||||||
202 continue
|
|
||||||
|
|
||||||
do 205 k=1,40
|
|
||||||
do 204 i=1,50
|
|
||||||
do 203 j=1,50
|
|
||||||
smap(k,i,j)=0.
|
|
||||||
203 continue
|
|
||||||
204 continue
|
|
||||||
205 continue
|
|
||||||
|
|
||||||
do 302 i=1,50000
|
|
||||||
x(i)=0.
|
|
||||||
y(i)=0.
|
|
||||||
z(i)=0.
|
|
||||||
302 continue
|
|
||||||
|
|
||||||
do 305 k=1,60
|
|
||||||
do 304 i=1,100
|
|
||||||
angdis(k,i)=0.
|
|
||||||
304 continue
|
|
||||||
305 continue
|
|
||||||
|
|
||||||
c***************************************************************************
|
|
||||||
iframe=0
|
|
||||||
jframe=0
|
|
||||||
|
|
||||||
open(9,file=inhist,status='old',form='formatted',err=999)
|
|
||||||
c open(9,file=inhist,status='old',form='unformatted',err=999)
|
|
||||||
|
|
||||||
****************************************************************************
|
|
||||||
9999 continue
|
|
||||||
****************************************************************************
|
|
||||||
iatom=0
|
|
||||||
itycon=0
|
|
||||||
c----Sets counter to zero
|
|
||||||
|
|
||||||
|
|
||||||
c---------------------------------TESTING.F
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999) CurrentTime
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999) natom
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999)
|
|
||||||
read(9,*,end=999)
|
|
||||||
|
|
||||||
400 format(i6,i3,3f9.5)
|
|
||||||
410 format(1x,i5,1x,i2,3f9.5)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do 440 j=1,natom
|
|
||||||
c----Comment this for a z mineral
|
|
||||||
c 420 read(9,*,end=999) iatom,itype(iatom),z(iatom),x(iatom),
|
|
||||||
c * y(iatom)
|
|
||||||
|
|
||||||
c---- Uncomment this for a z mineral
|
|
||||||
420 read(9,*,end=999) iatom,itype(iatom),x(iatom),y(iatom),
|
|
||||||
* z(iatom)
|
|
||||||
|
|
||||||
c write(11,400)iatom, itype(iatom), x(iatom),y(iatom),
|
|
||||||
c * z(iatom)
|
|
||||||
|
|
||||||
c---- itype(iatom) = current atom being read
|
|
||||||
c---- atype(i) = list of unique atom types
|
|
||||||
|
|
||||||
do 430 i=1,itycon
|
|
||||||
if (itype(iatom).eq.atype(i)) goto 440
|
|
||||||
430 continue
|
|
||||||
|
|
||||||
c---- increases itycon by one
|
|
||||||
itycon=itycon+1
|
|
||||||
c---- icount(itycon)=0 prevents summation over all frames
|
|
||||||
icount(itycon)=0
|
|
||||||
atype(itycon)=itype(iatom)
|
|
||||||
ntype=itycon
|
|
||||||
|
|
||||||
440 continue
|
|
||||||
|
|
||||||
c---------------------------------TESTING.F
|
|
||||||
|
|
||||||
|
|
||||||
jframe=jframe+1
|
|
||||||
if(jframe.lt.iframe1) goto 9999
|
|
||||||
iframe=iframe+1
|
|
||||||
if(mod(iframe,100).eq.0) write(*,*) iframe, jframe
|
|
||||||
|
|
||||||
do 9997 i=1,natom
|
|
||||||
|
|
||||||
|
|
||||||
c---- Added to change LAMMPS fractional coords to Cart.
|
|
||||||
xx=x(i) * acell
|
|
||||||
yy=y(i) * bcell
|
|
||||||
zz=(z(i)+zshift) * ccell
|
|
||||||
c---- This section rescales atoms into the box
|
|
||||||
|
|
||||||
sx=acell*dnint(xx/acell-0.5)
|
|
||||||
xx=xx-sx
|
|
||||||
sy=bcell*dnint(yy/bcell-0.5)
|
|
||||||
yy=yy-sy
|
|
||||||
sz=ccell*dnint(zz/ccell-0.5)
|
|
||||||
zz=zz-sz
|
|
||||||
|
|
||||||
j=int(zz*yrc)+1
|
|
||||||
g(itype(i),j)=g(itype(i),j)+1.
|
|
||||||
icount(itype(i))=icount(itype(i))+1
|
|
||||||
|
|
||||||
***************************************************************
|
|
||||||
*** This part is now made universal
|
|
||||||
***vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv
|
|
||||||
ix=int(xx*yra)+1
|
|
||||||
iy=int(yy*yrb)+1
|
|
||||||
do 777 imap=1,nmaps
|
|
||||||
if(itype(i).eq.mapid(imap)) then
|
|
||||||
if((zz.ge.amapmin(imap)).and.(zz.le.amapmax(imap))) then
|
|
||||||
smap(imap,ix,iy)=smap(imap,ix,iy)+1.
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
c---------binning occurs here with smap count of atoms at given height
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
777 continue
|
|
||||||
|
|
||||||
if(itype(i).eq.otype) then
|
|
||||||
|
|
||||||
xo=x(i)
|
|
||||||
yo=y(i)
|
|
||||||
zo=z(i)+zshift
|
|
||||||
xh1=x(i+1)
|
|
||||||
xh2=x(i+2)
|
|
||||||
yh1=y(i+1)
|
|
||||||
yh2=y(i+2)
|
|
||||||
zh1=z(i+1)+zshift
|
|
||||||
zh2=z(i+2)+zshift
|
|
||||||
|
|
||||||
c sx=acell*dnint(xo/acell-0.5)
|
|
||||||
c xo=xo-sx
|
|
||||||
c xh1=xh1-sx
|
|
||||||
c xh2=xh2-sx
|
|
||||||
c sy=bcell*dnint(yo/bcell-0.5)
|
|
||||||
c yo=xo-sy
|
|
||||||
c yh1=yh1-sy
|
|
||||||
c yh2=yh2-sy
|
|
||||||
c sz=ccell*dnint(zo/ccell-0.5)
|
|
||||||
c zo=zo-sz
|
|
||||||
c zh1=zh1-sz
|
|
||||||
c zh2=zh2-sz
|
|
||||||
|
|
||||||
j=int(zz*yrc)+1
|
|
||||||
dipxj=dipwat*(xh1+xh2-2*xo)
|
|
||||||
dipyj=dipwat*(yh1+yh2-2*yo)
|
|
||||||
dipzj=dipwat*(zh1+zh2-2*zo)
|
|
||||||
dipxyj=sqrt(dipxj**2+dipyj**2)
|
|
||||||
dipj=sqrt(dipxyj**2+dipzj**2)
|
|
||||||
if(abs(dipj).gt.3.5) write(*,*) 'dip',j,dipj
|
|
||||||
if(dipj.ne.0.) then
|
|
||||||
dipcj=dipxyj/dipj
|
|
||||||
|
|
||||||
c if(dipcj.ge.1.) then
|
|
||||||
c write(*,*) ' dipcj ',dipcj
|
|
||||||
c dipcj=0.999999
|
|
||||||
c elseif(dipcj.le.-1.) then
|
|
||||||
c write(*,*) ' dipcj ',dipcj
|
|
||||||
c dipcj=-0.999999
|
|
||||||
c endif
|
|
||||||
|
|
||||||
adipzj=abs(dipzj)
|
|
||||||
if(adipzj.le.0.000001) then
|
|
||||||
write(*,*) j,' dipzj ',dipzj
|
|
||||||
dipaj=0.
|
|
||||||
else
|
|
||||||
dipaj=acos(dipcj)*dipzj/adipzj
|
|
||||||
c dipaj=acosd(dipcj)*dipzj/adipzj
|
|
||||||
|
|
||||||
c if(abs(dipaj).ge.89.) then
|
|
||||||
c write(*,*) ' vertical dip mom:', dipaj
|
|
||||||
c write(*,*) xo,yo,zo
|
|
||||||
c write(*,*) xh1,yh1,zh1
|
|
||||||
c write(*,*) xh2,yh2,zh2
|
|
||||||
c endif
|
|
||||||
endif
|
|
||||||
endif
|
|
||||||
|
|
||||||
dipx(j)=dipx(j)+dipxj
|
|
||||||
dipy(j)=dipy(j)+dipyj
|
|
||||||
dipz(j)=dipz(j)+dipzj
|
|
||||||
dip (j)=dip (j)+dipj
|
|
||||||
dipc(j)=dipc(j)+dipcj
|
|
||||||
dipa(j)=dipa(j)+dipaj
|
|
||||||
ndip(j)=ndip(j)+1
|
|
||||||
|
|
||||||
jj=int(zz*yrc1)+1
|
|
||||||
kk=int((dipaj+90.)*yang)+1
|
|
||||||
angdis(kk,jj)=angdis(kk,jj)+1.
|
|
||||||
|
|
||||||
endif
|
|
||||||
|
|
||||||
***^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
|
|
||||||
*** This part is now made universal
|
|
||||||
***************************************************************
|
|
||||||
|
|
||||||
9997 continue
|
|
||||||
|
|
||||||
c endif
|
|
||||||
if(iframe.ge.iframe2) goto 999
|
|
||||||
go to 9999
|
|
||||||
|
|
||||||
999 continue
|
|
||||||
close(9)
|
|
||||||
|
|
||||||
667 format(3x,' After analysis of ',i6,' configurations: ')
|
|
||||||
|
|
||||||
write(11,667) iframe
|
|
||||||
write(12,667) iframe
|
|
||||||
write(13,667) iframe
|
|
||||||
|
|
||||||
fact=vol*yrc/(acell*bcell)
|
|
||||||
write(11,*) 'Normalization factor:',fact
|
|
||||||
|
|
||||||
write(11,800) (i,i=1,ntype)
|
|
||||||
|
|
||||||
write(11,'(70x,20i10)') (icount(i),i=1,ntype)
|
|
||||||
|
|
||||||
800 format(' r ',
|
|
||||||
* ' dipX ',' dipY ',' dipZ ',
|
|
||||||
* ' |dip| ',' cos_dip',' ang_dip',
|
|
||||||
* 27i10)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
do 206 i=1,1000
|
|
||||||
fi=dfloat(i)
|
|
||||||
rs1=(fi-0.5)/yrc
|
|
||||||
if(ndip(i).ne.0) then
|
|
||||||
dipx(i)=dipx(i)/ndip(i)
|
|
||||||
dipy(i)=dipy(i)/ndip(i)
|
|
||||||
dipz(i)=dipz(i)/ndip(i)
|
|
||||||
dip (i)=dip (i)/ndip(i)
|
|
||||||
dipc(i)=dipc(i)/ndip(i)
|
|
||||||
dipa(i)=dipa(i)/ndip(i)
|
|
||||||
endif
|
|
||||||
c write(11,444) rs1,(g(j,i)*fact/icount(j),j=1,ntype),
|
|
||||||
write(11,444) rs1,dipx(i),dipy(i),dipz(i),
|
|
||||||
* dip(i),dipc(i),dipa(i),
|
|
||||||
* (g(j,i)*fact/iframe/1000.,j=1,ntype)
|
|
||||||
206 continue
|
|
||||||
444 format(3x, f7.3,26f10.5)
|
|
||||||
|
|
||||||
close(11)
|
|
||||||
|
|
||||||
do 1206 ii=1,nmaps
|
|
||||||
amamap(ii)=0.
|
|
||||||
1206 continue
|
|
||||||
|
|
||||||
do 1205 k=1,nmaps
|
|
||||||
do 1204 i=1,50
|
|
||||||
do 1203 j=1,50
|
|
||||||
if (amamap(k).lt.smap(k,i,j)) amamap(k)=smap(k,i,j)
|
|
||||||
1203 continue
|
|
||||||
1204 continue
|
|
||||||
1205 continue
|
|
||||||
|
|
||||||
c write(12,446) acell,bcell,(amamap(i),i=1,nmaps)
|
|
||||||
|
|
||||||
write(12,336) (mapcom(i),mapid(i),colname(i),i=1,nmaps)
|
|
||||||
write(12,335) (colname(ii),ii=1,nmaps)
|
|
||||||
|
|
||||||
do 209 j=1,50
|
|
||||||
fj=float(j)
|
|
||||||
ra=(fj-0.5)/yra
|
|
||||||
do 210 k=1,50
|
|
||||||
fk=float(k)
|
|
||||||
rb=(fk-0.5)/yrb
|
|
||||||
do 211 i=1,nmaps
|
|
||||||
if(amamap(i).ne.0.) then
|
|
||||||
psmap(i)=smap(i,j,k)/amamap(i)
|
|
||||||
else
|
|
||||||
psmap(i)=0.
|
|
||||||
endif
|
|
||||||
211 continue
|
|
||||||
|
|
||||||
write(12,446) ra,rb,(psmap(i),i=1,nmaps)
|
|
||||||
|
|
||||||
210 continue
|
|
||||||
209 continue
|
|
||||||
|
|
||||||
446 format(42f8.3)
|
|
||||||
335 format(//' ra rb ',40a8)
|
|
||||||
336 format(1x,a40,': at.type - ',i5,'; col.title - ',a8)
|
|
||||||
|
|
||||||
write(12,*) (mapcom(i),i=1,nmaps)
|
|
||||||
write(12,'(a40)')(mapcom(i),i=1,nmaps)
|
|
||||||
|
|
||||||
close(12)
|
|
||||||
|
|
||||||
write(13,*) ' angle ',' z ',' angdis '
|
|
||||||
do 309 j=1,60
|
|
||||||
fj=float(j)
|
|
||||||
ang=(fj-0.5)/yang-90.
|
|
||||||
do 310 k=1,100
|
|
||||||
fk=float(k)
|
|
||||||
z1=(fk-0.5)/yrc1
|
|
||||||
|
|
||||||
write(13,446) ang,z1,angdis(j,k)/iframe
|
|
||||||
|
|
||||||
310 continue
|
|
||||||
309 continue
|
|
||||||
|
|
||||||
|
|
||||||
close(13)
|
|
||||||
|
|
||||||
stop
|
|
||||||
end
|
|
||||||
Loading…
Reference in New Issue