X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M-newcorr%2Fcheck_sc_map.f;fp=source%2Funres%2Fsrc_MD-M-newcorr%2Fcheck_sc_map.f;h=4314e1676151086abede03bebc67c6ddf7979065;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=0000000000000000000000000000000000000000;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git diff --git a/source/unres/src_MD-M-newcorr/check_sc_map.f b/source/unres/src_MD-M-newcorr/check_sc_map.f new file mode 100644 index 0000000..4314e16 --- /dev/null +++ b/source/unres/src_MD-M-newcorr/check_sc_map.f @@ -0,0 +1,49 @@ + subroutine check_sc_map +C Subroutine is checking if the fitted function which describs sc_rot_pot +C is correct, printing, alpha,beta, energy, data - for some known theta. +C theta angle is read from the input file. Sc_rot_pot are printed +C for the second residue in sequance. + include 'DIMENSIONS' + include 'COMMON.VAR' + include 'COMMON.GEO' + include 'COMMON.INTERACT' + real*8 xx,yy,zz,al,om + real*8 escloc, escloc_ene(50000), escloc_min, alph_plot(50000), + & beta_plot(50000) + integer al_plot(5000),be_plot(5000) + integer iialph, iibet,it + write (2,*) "Side-chain-rotamer potential energy map!!!!" + escloc_min = 1000000.00 +C it=itype(2) + i = 0 + do iialph=0,18 + do iibet=-18,18 + i = i + 1 + al = iialph*10.0d0*deg2rad + om = iibet*10.0d0*deg2rad + zz = dcos(al) + xx = -dsin(al)*dcos(om) + yy = -dsin(al)*dsin(om) + alph(2)=dacos(xx) + omeg(2)=-datan2(zz,yy) + al_plot(i)=alph(2)*rad2deg + be_plot(i)=omeg(2)*rad2deg +C write(2,*) alph(2)*rad2deg, omeg(2)*rad2deg + alph_plot(i) = al*rad2deg + beta_plot(i) = om*rad2deg + call chainbuild + call vec_and_deriv + call esc(escloc) + escloc_ene(i) = escloc + if (escloc_min.gt.escloc_ene(i)) escloc_min=escloc_ene(i) + enddo + enddo +C write (2,*) "escloc_min = ", escloc_min + print *,"i",i + do j = 1,i + write (2,'(3f10.3,2i9,f12.5)') alph_plot(j), + & beta_plot(j),theta(3)*rad2deg, al_plot(j),be_plot(j), + & escloc_ene(j) !- escloc_min + enddo + return + end