From bc596fe5706a27175d814c9ca6b7ebc3a0a73f48 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Tue, 4 Mar 2014 04:29:03 +0100 Subject: [PATCH] zmiany w wydruku --- source/unres/src_MD-M/energy_p_new_barrier.F | 34 +++++++++++++------------- 1 file changed, 17 insertions(+), 17 deletions(-) diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index ab7d468..be38729 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2270,7 +2270,7 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then else iti1=ntortyp+1 endif - write(iout,*),i +c write(iout,*),i b1(1,i-2)=bnew1(1,1,iti)*sin(theta(i-1)/2.0) & +bnew1(2,1,iti)*sin(theta(i-1)) & +bnew1(3,1,iti)*cos(theta(i-1)/2.0) @@ -2314,8 +2314,8 @@ c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i)) b1tilde(2,i-2)=-b1(2,i-2) b2tilde(1,i-2)=b2(1,i-2) b2tilde(2,i-2)=-b2(2,i-2) - write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2) - write (iout,*) 'theta=', theta(i-1) +c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2) +c write (iout,*) 'theta=', theta(i-1) enddo #ifdef PARMAT do i=ivec_start+2,ivec_end+2 @@ -3193,10 +3193,10 @@ C muij(kkk)=mu(k,i)*mu(l,j) #ifdef NEWCORR gmuij1(kkk)=gtb1(k,i)*mu(l,j) - write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i +c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(k,i),k,i gmuij2(kkk)=gUb2(k,i-1)*mu(l,j) gmuji1(kkk)=mu(k,i)*gtb1(l,j) - write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j +c write(iout,*) 'kkk=', gtb1(k,i)*mu(l,j),gtb1(l,j),l,j gmuji2(kkk)=mu(k,i)*gUb2(l,j-1) #endif enddo @@ -3370,31 +3370,31 @@ C Calculate patrial derivative for theta angle & +a23*gmuij1(2) & +a32*gmuij1(3) & +a33*gmuij1(4) - write(iout,*) "derivative over thatai" - write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3), - & a33*gmuij1(4) +c write(iout,*) "derivative over thatai" +c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3), +c & a33*gmuij1(4) gloc(nphi+i,icg)=gloc(nphi+i,icg)+ & geel_loc_ij*wel_loc - write(iout,*) "derivative over thatai-1" - write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3), - & a33*gmuij2(4) +c write(iout,*) "derivative over thatai-1" +c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3), +c & a33*gmuij2(4) geel_loc_ij=a22*gmuij2(1)+a23*gmuij2(2)+a32*gmuij2(3) & +a33*gmuij2(4) gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+ & geel_loc_ij*wel_loc geel_loc_ji=a22*gmuji1(1)+a23*gmuji1(2)+a32*gmuji1(3) & +a33*gmuji1(4) - write(iout,*) "derivative over thataj" - write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3), - & a33*gmuji1(4) +c write(iout,*) "derivative over thataj" +c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3), +c & a33*gmuji1(4) gloc(nphi+j,icg)=gloc(nphi+j,icg)+ & geel_loc_ji*wel_loc geel_loc_ji=a22*gmuji2(1)+a23*gmuji2(2)+a32*gmuji2(3) & +a33*gmuji2(4) - write(iout,*) "derivative over thataj-1" - write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3), - & a33*gmuji2(4) +c write(iout,*) "derivative over thataj-1" +c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3), +c & a33*gmuji2(4) gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+ & geel_loc_ji*wel_loc #endif -- 1.7.9.5