Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko
[unres.git] / source / unres / src_CSA / int_to_cart.f
1        subroutine int_to_cart
2 c--------------------------------------------------------------         
3 c  This subroutine converts the energy derivatives from internal 
4 c  coordinates to cartesian coordinates
5 c-------------------------------------------------------------
6       implicit real*8 (a-h,o-z)
7       include 'DIMENSIONS'
8       include 'COMMON.VAR'
9       include 'COMMON.CHAIN'
10       include 'COMMON.DERIV'
11       include 'COMMON.GEO'
12       include 'COMMON.LOCAL'
13       include 'COMMON.INTERACT'
14       include 'COMMON.MD_'
15       include 'COMMON.IOUNITS'
16       
17 c   calculating dE/ddc1      
18        if (nres.lt.3) return
19        do j=1,3
20          gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
21      &     +gloc(nres-2,icg)*dtheta(j,1,3)       
22          if(itype(2).ne.10) then
23           gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
24      &    gloc(ialph(2,1)+nside,icg)*domega(j,1,2)              
25         endif
26        enddo
27 c     Calculating the remainder of dE/ddc2
28        do j=1,3
29          gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
30      &   gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
31         if(itype(2).ne.10) then
32           gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
33      &    gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
34         endif
35         if(itype(3).ne.10) then
36           gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
37      &    gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
38         endif
39         if(nres.gt.4) then
40           gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
41         endif                   
42        enddo
43 c  If there are only five residues       
44        if(nres.eq.5) then
45          do j=1,3
46            gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
47      &     dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
48      &     dtheta(j,1,5)
49          if(itype(3).ne.10) then
50            gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
51      &     dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
52          endif
53          if(itype(4).ne.10) then
54            gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
55      &     dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
56          endif
57         enddo
58        endif
59 c    If there are more than five residues
60       if(nres.gt.5) then                           
61         do i=3,nres-3
62          do j=1,3
63           gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
64      &    +gloc(i-1,icg)*dphi(j,2,i+2)+
65      &    gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
66      &    gloc(nres+i-3,icg)*dtheta(j,1,i+2)
67           if(itype(i).ne.10) then
68            gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
69      &     gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
70           endif
71           if(itype(i+1).ne.10) then
72            gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
73      &     +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
74           endif
75          enddo
76         enddo
77       endif     
78 c  Setting dE/ddnres-2       
79       if(nres.gt.5) then
80          do j=1,3
81            gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
82      &     dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
83      &     +gloc(2*nres-6,icg)*
84      &     dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
85           if(itype(nres-2).ne.10) then
86               gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
87      &        dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
88      &        domega(j,2,nres-2)
89           endif
90           if(itype(nres-1).ne.10) then
91              gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
92      &       dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
93      &       domega(j,1,nres-1)
94           endif
95          enddo
96       endif 
97 c  Settind dE/ddnres-1       
98        do j=1,3
99         gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
100      &  gloc(2*nres-5,icg)*dtheta(j,2,nres)
101         if(itype(nres-1).ne.10) then
102           gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
103      &    dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
104      &    domega(j,2,nres-1)
105         endif
106         enddo
107 c   The side-chain vector derivatives
108         do i=2,nres-1
109          if(itype(i).ne.10) then        
110             do j=1,3    
111               gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
112      &        +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
113             enddo
114          endif      
115        enddo                                                                                                                                                    
116       return
117       end       
118         
119