X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fenergy.f90;h=0dbcd9c98b57e15b28eb7e4664bdc7ffd9875121;hb=a5189f6bb38b0708d043a694919b39f8f4a820a6;hp=7ab625f63b4a3eb1c80b6f6ba9855329a2789a81;hpb=705644e0cbb7678faefd6fe1bc436159d38ad85d;p=unres4.git diff --git a/source/unres/energy.f90 b/source/unres/energy.f90 index 7ab625f..0dbcd9c 100644 --- a/source/unres/energy.f90 +++ b/source/unres/energy.f90 @@ -6787,12 +6787,12 @@ difi=phii-phi0(i) if (difi.gt.drange(i)) then difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 else if (difi.lt.-drange(i)) then difi=difi+drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 endif ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii, ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) @@ -6898,12 +6898,12 @@ difi=pinorm(phii-phi0(i)) if (difi.gt.drange(i)) then difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 else if (difi.lt.-drange(i)) then difi=difi+drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 else difi=0.0 endif @@ -11794,27 +11794,13 @@ write(iout,*) 'Calling CHECK_ECARTINT.' nf=0 icall=0 - write (iout,*) "Before geom_to_var" call geom_to_var(nvar,x) - write (iout,*) "after geom_to_var" write (iout,*) "split_ene ",split_ene call flush(iout) if (.not.split_ene) then - write(iout,*) 'Calling CHECK_ECARTINT if' call etotal(energia) -!elwrite(iout,*) 'Calling CHECK_ECARTINT if' etot=energia(0) - write (iout,*) "etot",etot - call flush(iout) -!el call enerprint(energia) -!elwrite(iout,*) 'Calling CHECK_ECARTINT if' - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad -!elwrite(iout,*) 'Calling CHECK_ECARTINT if' - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 do i=1,nres write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3) @@ -11822,7 +11808,6 @@ do j=1,3 grad_s(j,0)=gcart(j,0) enddo -!elwrite(iout,*) 'Calling CHECK_ECARTINT if' do i=1,nres do j=1,3 grad_s(j,i)=gcart(j,i) @@ -11830,19 +11815,12 @@ enddo enddo else -write(iout,*) 'Calling CHECK_ECARTIN else.' !- split gradient check call zerograd call etotal_long(energia) !el call enerprint(energia) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 - write (iout,*) "longrange grad" do i=1,nres write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),& (gxcart(j,i),j=1,3) @@ -11859,14 +11837,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' call zerograd call etotal_short(energia) call enerprint(energia) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 - write (iout,*) "shortrange grad" do i=1,nres write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),& (gxcart(j,i),j=1,3) @@ -12049,12 +12021,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' call etotal(energia) etot=energia(0) !el call enerprint(energia) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 do i=1,nres write (iout,'(i5,3f10.5)') i,(gradxorr(j,i),j=1,3) @@ -12074,14 +12041,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' call zerograd call etotal_long(energia) !el call enerprint(energia) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 - write (iout,*) "longrange grad" do i=1,nres write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),& (gxcart(j,i),j=1,3) @@ -12098,14 +12059,8 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' call zerograd call etotal_short(energia) !el call enerprint(energia) - call flush(iout) - write (iout,*) "enter cartgrad" - call flush(iout) call cartgrad - write (iout,*) "exit cartgrad" - call flush(iout) icall =1 - write (iout,*) "shortrange grad" do i=1,nres write (iout,'(i5,3f10.5,5x,3f10.5)') i,(gcart(j,i),j=1,3),& (gxcart(j,i),j=1,3) @@ -16231,7 +16186,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' ! This subrouting calculates total Cartesian coordinate gradient. ! The subroutine chainbuild_cart and energy MUST be called beforehand. ! -!el#define DEBUG +#define DEBUG #ifdef TIMING time00=MPI_Wtime() #endif @@ -16333,7 +16288,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' #ifdef TIMING time_cartgrad=time_cartgrad+MPI_Wtime()-time00 #endif - !el#undef DEBUG +#undef DEBUG return end subroutine cartgrad !----------------------------------------------------------------------------- @@ -21769,7 +21724,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' do i=1,4 itmp=itmp+nres_molec(i) enddo - write(iout,*) "itmp",itmp +! write(iout,*) "itmp",itmp do i=itmp+1,itmp+nres_molec(5)-1 xi=c(1,i) @@ -21794,7 +21749,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' if (yj.lt.0) yj=yj+boxysize zj=dmod(zj,boxzsize) if (zj.lt.0) zj=zj+boxzsize - write(iout,*) c(1,i),xi,xj,"xy",boxxsize +! write(iout,*) c(1,i),xi,xj,"xy",boxxsize dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2 xj_safe=xj yj_safe=yj @@ -21852,7 +21807,7 @@ write(iout,*) 'Calling CHECK_ECARTIN else.' gradcatcat(k,j)=gradcatcat(k,j)+gg(k) enddo - write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj +! write(iout,*) "ecatcat",i,j, ecationcation,xj,yj,zj ecationcation=ecationcation+Evan1cat+Evan2cat+Eeleccat enddo enddo