Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / MD.f90

diff --git a/source/unres/MD.f90 b/source/unres/MD.f90
index daa06e0..e34b384 100644 (file)
--- a/source/unres/MD.f90
+++ b/source/unres/MD.f90
@@ -990,6 +990,7 @@
          if (mod(itime,ntwe).eq.0) then
             call statout(itime)
             call returnbox
+!            call  check_ecartint 
          endif
 #ifdef VOUT
         do j=1,3
@@ -2506,9 +2507,9 @@
        write (iout,*) "vcm right after adjustment:"
        write (iout,*) (vcm(j),j=1,3) 
       endif
-      if ((.not.rest).and.(indpdb.eq.0)) then          
-         call chainbuild
-         if(iranconf.ne.0) then
+      if (.not.rest) then              
+!         call chainbuild
+         if(iranconf.ne.0 .or.indpdb.gt.0.and..not.unres_pdb .or.preminim) then
           if (overlapsc) then 
            print *, 'Calling OVERLAP_SC'
            call overlap_sc(fail)
@@ -2706,12 +2707,14 @@
 !      include 'COMMON.NAMES'
 !      include 'COMMON.TIME1'
       real(kind=8) :: xv,sigv,lowb,highb  ,Ek1
+!#define DEBUG
 #ifdef FIVEDIAG
        real(kind=8) ,allocatable, dimension(:)  :: DDU1,DDU2,DL2,DL1,xsolv,DML,rs
        real(kind=8) :: sumx
 #ifdef DEBUG
        real(kind=8) ,allocatable, dimension(:)  :: rsold
        real (kind=8),allocatable,dimension(:,:) :: matold
+       integer :: iti
 #endif
 #endif
       integer :: i,j,ii,k,ind,mark,imark,mnum
@@ -2965,7 +2968,7 @@
           write (iout,*) "k",k," ii",ii,"EK1",EK1
           if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
           .and.(mnum.ne.5))&
-           Ek1=Ek1+0.5d0*Isc(iabs(itype(i,mnum),mnum))*(d_t_work(ii)-d_t_work(ii-3))**2
+           Ek1=Ek1+0.5d0*Isc(iabs(itype(i,mnum)),mnum)*(d_t_work(ii)-d_t_work(ii-3))**2
           Ek1=Ek1+0.5d0*msc(iabs(itype(i,mnum)),mnum)*d_t_work(ii)**2
         enddo
         write (iout,*) "i",i," ii",ii
@@ -2990,8 +2993,8 @@
           d_t(k,j)=d_t_work(ind)
           ind=ind+1
         enddo
-         mnum=molnum(i)
-         if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum)&
+         mnum=molnum(j)
+         if (itype(j,1).ne.10 .and. itype(j,mnum).ne.ntyp1_molec(mnum)&
           .and.(mnum.ne.5)) then
           do k=1,3
             d_t(k,j+nres)=d_t_work(ind)
@@ -3078,8 +3081,8 @@
 !      write (iout,*) "Kinetic energy",Ek,EK1," kinetic temperature",&
 !        2.0d0/(dimen3*Rb)*EK,2.0d0/(dimen3*Rb)*EK1
 !      call flush(iout)
+!      write(iout,*) "end init MD"
       return
-#undef DEBUG
       end subroutine random_vel
 !-----------------------------------------------------------------------------
 #ifndef LANG0
@@ -3868,7 +3871,7 @@
        
         call angmom(cm,L)
 !        write(iout,*) "The angular momentum before adjustment:"
-!        write(iout,*) (L(j),j=1,3)                                                                                                                                                                                                                    
+!        write(iout,*) (L(j),j=1,3)
         
        Im(2,1)=Im(1,2)
         Im(3,1)=Im(1,3)
@@ -3878,7 +3881,7 @@
         do i=1,3
          do j=1,3
            Imcp(i,j)=Im(i,j)
-            Id(i,j)=0.0d0          
+            Id(i,j)=0.0d0
          enddo
         enddo
                                                              
@@ -3945,7 +3948,7 @@
        enddo
        call angmom(cm,L)
 !       write(iout,*) "The angular momentum after adjustment:"
-!       write(iout,*) (L(j),j=1,3)                                                                               
+!       write(iout,*) (L(j),j=1,3) 
 
       return
       end subroutine inertia_tensor
@@ -4026,8 +4029,8 @@
            enddo
          endif
          call vecpr(pr(1),v(1),vp)
-!         write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),
-!     &     " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
+!         write (iout,*) "i",i," iti",iti," pr",(pr(j),j=1,3),&
+!           " v",(v(j),j=1,3)," vp",(vp(j),j=1,3)
          do j=1,3
             L(j)=L(j)+mscab*vp(j)
          enddo