1 | !**************************************************************
|
---|
2 | !
|
---|
3 | ! This file contains the subroutines: nursvr, nursat
|
---|
4 | !
|
---|
5 | ! Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
6 | ! Shura Hayryan, Chin-Ku
|
---|
7 | ! Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
|
---|
8 | ! Jan H. Meinke, Sandipan Mohanty
|
---|
9 | !
|
---|
10 | ! **************************************************************
|
---|
11 | integer*4 function nursvr(ivr)
|
---|
12 |
|
---|
13 | ! ...........................................................
|
---|
14 | ! PURPOSE: defines index of residue for given variable 'ivr'
|
---|
15 | !
|
---|
16 | ! CALLS: none
|
---|
17 | !
|
---|
18 | ! ...........................................................
|
---|
19 | include 'INCL.H'
|
---|
20 |
|
---|
21 | do i=ntlml,1,-1
|
---|
22 | ifirs=irsml1(i)
|
---|
23 | if (ivr.ge.ivrrs1(ifirs).and.nvrml(i).gt.0) then
|
---|
24 | do j=irsml2(i),ifirs,-1
|
---|
25 | if (ivr.ge.ivrrs1(j).and.nvrrs(j).gt.0) then
|
---|
26 | nursvr=j
|
---|
27 | return
|
---|
28 | endif
|
---|
29 | enddo
|
---|
30 | endif
|
---|
31 | enddo
|
---|
32 |
|
---|
33 | write (*,'(a,i5)') ' nursvr > Cannot find variable # ',ivr
|
---|
34 | stop
|
---|
35 |
|
---|
36 | end
|
---|
37 |
|
---|
38 | ! **********************************
|
---|
39 | integer*4 function nursat(iat)
|
---|
40 |
|
---|
41 | ! .......................................................
|
---|
42 | ! PURPOSE: defines index of residue for given atom 'iat'
|
---|
43 | ! .......................................................
|
---|
44 |
|
---|
45 | include 'INCL.H'
|
---|
46 |
|
---|
47 | do i=1,ntlml
|
---|
48 |
|
---|
49 | ifirs=irsml1(i)
|
---|
50 | ilars=irsml2(i)
|
---|
51 |
|
---|
52 | if (iat.ge.iatrs1(ifirs).and.iat.le.iatrs2(ilars)) then
|
---|
53 |
|
---|
54 | do j=ifirs,ilars
|
---|
55 |
|
---|
56 | if (iat.ge.iatrs1(j).and.iat.le.iatrs2(j)) then
|
---|
57 |
|
---|
58 | nursat=j
|
---|
59 |
|
---|
60 | return
|
---|
61 | endif
|
---|
62 |
|
---|
63 | enddo
|
---|
64 |
|
---|
65 | endif
|
---|
66 | enddo
|
---|
67 |
|
---|
68 | write (*,'(a,i5)') ' nursat > Cannot find atom # ',iat
|
---|
69 | stop
|
---|
70 |
|
---|
71 | end
|
---|