PROGRAM makesolv

c	Makes solvent list

	PARAMETER	alpha = 90., beta = 97.64, gamma = 90.
	CHARACTER*80	filnam, line
	CHARACTER*15	label
	REAL	xx(400), yy(400), zz(400)
	INTEGER	res(400)

	sinb = SIND(beta-90.)
	cosb = COSD(beta-90.)

	WRITE (6, 1000) 'Enter starting solvent number:  '
1000	FORMAT (a)
	READ (5, 1001) nstart
	IF (nstart .EQ. 0) nstart=900
1001	FORMAT (i5)
	WRITE (6, 1001) nstart

c	Read and store list of native waters

	OPEN (unit=1, form='FORMATTED', status='OLD', readonly,
	1 	file='/home/ohlen/pcd/native.waters')
	n = 0
	DO WHILE (.TRUE.)
	  READ (1, 1000, end=19) line
	  n = n + 1
	  READ (line(31:54), 2001) xx(n), yy(n), zz(n)
2001 	  FORMAT (3f8.3)
	  READ (line(24:26), 2002) res(n)
2002	  FORMAT (i3)
	endDO
19	CLOSE (unit=1)
	num = n

c	Open files

	WRITE (6, 1000) 'Enter file name for nearby peaks:'
	READ (5, 1000) filnam
	len = length(filnam)
	WRITE (6, 1000) filnam(1:len)
	OPEN (unit=1, file=filnam, status='OLD', readonly, form='FORMATTED')
	WRITE (6, 1000) 'Enter file name for solvents:'
	READ (5, 1000) filnam
	len = length(filnam)
	WRITE (6, 1000) filnam(1:len)
	OPEN (unit=2, status='UNKNOWN', form='FORMATTED', file=filnam)

	WRITE (2, 1002) 'REMARK New solvents'
1002	FORMAT (5a)
	natom = 1

	DO WHILE (.TRUE.)
	  READ (1, 1004, end=5) pk, label, x, y, z, dh
	  xo = x - sinb*z
          yo = y
	  zo = cosb*z
1004	  FORMAT (f15.4, a15, 4f10.3)
	  IF ((label(12:12) .EQ. 'N' .OR. label(12:12) .EQ. 'O') .AND.
	1	dh  .GT. 2.2 .AND. dh .LT. 3.8) THEN
	    mres = nstart
	    DO n = 1, num
	      dd = (xo-xx(n))**2 + (yo-yy(n))**2 + (zo-zz(n))**2
	      IF (dd .LE. 1.44) mres = res(n)
	    endDO
	    WRITE (2, 1005) natom, 'OH2 ', 'WAT', mres, 
	1	xo, yo, zo, 1., 20.
1005	    FORMAT ('ATOM', i7, 2x, 2a, i6, 4x, 3f8.3, 2f6.2)
	    natom = natom + 1
	    IF (mres .EQ. nstart) nstart = nstart + 1
	  endIF
	endDO

5	CLOSE (unit=2)

	end

      INTEGER FUNCTION length(line)

      CHARACTER*80   line

      DO i = 80,1,-1
        IF (line(i:i) .NE. ' ') goto 9
      endDO

9     length = i

      return
      end