- Timestamp:
- 11/19/09 11:29:48 (14 years ago)
- Branches:
- master
- Children:
- 7137e5d
- Parents:
- 32289cd
- File:
-
- 1 edited
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addend.f
r32289cd r38d77eb 42 42 &.or.grn(:3).eq.'nme'.or.grc(:3).eq.'nme') then 43 43 44 write(*,'(2a)') ' addend> N-Acetyl (ace) or N-Methylamide (nme)' 45 & ,' should be put in SEQUENCE file, not added as end groups' 44 write (logString, '(2a)') 45 & ' addend> N-Acetyl (ace) or N-Methylamide (nme)', 46 & ' should be put in SEQUENCE file, not added as end groups' 46 47 47 48 stop … … 59 60 sbrs='nh2+' 60 61 else 61 write ( *,'(2a)') ' addend> ',62 write (logString, '(2a)') ' addend> ', 62 63 & ' No N-terminal Hyp possible with ECEPP/3 dataset' 63 64 stop … … 87 88 else 88 89 89 write (*,'(2a)') ' addend> Can add only ',90 write (logString, '(2a)') ' addend> Can add only ', 90 91 & 'nh2 or nh3+ to N-terminus' 91 92 stop … … 98 99 else ! ace 99 100 100 write (*,'(2a)') ' addend> Acetyl group',101 write (logString, '(2a)') ' addend> Acetyl group', 101 102 & ' at N-terminus not modified' 102 103 endif … … 128 129 else 129 130 130 write (*,'(2a)') ' addend> Can add only ',131 write (logString, '(2a)') ' addend> Can add only ', 131 132 & 'cooh or coo- to C-terminus' 132 133 stop … … 139 140 else ! N'-methylamide 140 141 141 write (*,'(2a)') ' addend> N-Methylamide',142 write (logString, '(2a)') ' addend> N-Methylamide', 142 143 & ' at C-terminus not modified' 143 144 … … 149 150 cg = cg + cgat(i) 150 151 enddo 151 if (abs(cg).gt.1.d-5) write(*,'(a,i2,a,f7.3,/)') 152 & ' addend> Net charge of molecule #' 152 if (abs(cg).gt.1.d-5) then 153 write (logString, '(a,i2,a,f7.3)') 154 & ' addend> Net charge of molecule #' 153 155 & ,nml,': ',cg 156 endif 154 157 155 158 return … … 204 207 endif 205 208 enddo 206 write (*,'(4a,i4,a,i4)') ' rplgrp> cannot find atom >',rpat, 207 &'< to be replaced in residue ',seq(nrs),nrs,' of molecule ',nml 209 write (logString, '(4a,i4,a,i4)') ' rplgrp> cannot find atom >', 210 & rpat, 211 & '< to be replaced in residue ',seq(nrs),nrs,' of molecule ',nml 208 212 stop 209 213 … … 234 238 if (iowat(ibd(i)).ne.nfirp) then 235 239 if (ibdrg.ne.0) then 236 write ( *,'(2a,i3)')240 write (logString, '(2a,i3)') 237 241 & ' rplgrp> Can handle only simple ring at 1st', 238 242 & ' atom of molecule #',nml … … 261 265 goto 11 262 266 else 263 write ( *,'(4a,i4,a,i4)')267 write (logString, '(4a,i4,a,i4)') 264 268 & ' rplgrp> Cannot replace BACKBONE atom ',rpat, 265 269 & ' of residue ',seq(nrs),nrs,' in molecule #',nml … … 275 279 ! _______________________________ get data for substituent atoms 276 280 3 if (iopfil(lunlib,reslib,'old','formatted').le.izero) then 277 write ( *,'(a,/,a,i3,2a)')281 write (logString, '(a,/,a,i3,2a)') 278 282 & ' rplgrp> ERROR opening library of residues:', 279 283 & ' LUN=',lunlib,' FILE=',reslib(1:iendst(reslib)) … … 289 293 endif 290 294 enddo 291 write ( *,'(4a)') ' rplgrp> Cannot find atom >',rpat,295 write (logString, '(4a)') ' rplgrp> Cannot find atom >',rpat, 292 296 &'< in substituent residue ',sbrs 293 297 stop … … 372 376 else ! more atoms 373 377 if ((ilaat+nsh).gt.mxat) then 374 write (*,'(a,i5)') ' rplgrp> number of atoms > ',mxat 378 write (logString, '(a,i5)') ' rplgrp> number of atoms > ', 379 & mxat 375 380 stop 376 381 endif … … 466 471 nb=nb+1 467 472 if (nb.gt.mxbd) then 468 write ( *,'(6a,/,2a,3(i4,a))')473 write (logString, '(6a,/,2a,3(i4,a))') 469 474 & ' rplgrp> Cannot add atoms following ',rpat, 470 475 & ' from group ',sbrs,' to atom ',rpat, … … 593 598 else 594 599 if ((ilavr+jsh).gt.mxvr) then 595 write (*,'(a,i5)') ' rplgrp> number of variables > ',mxvr 600 write (logString, '(a,i5)') 601 & ' rplgrp> number of variables > ',mxvr 596 602 stop 597 603 endif … … 628 634 return 629 635 ! __________________________________________ Errors 630 10 write ( *,'(3a,/,2a,i4,a,i4,/,2a)')636 10 write (logString, '(3a,/,2a,i4,a,i4,/,2a)') 631 637 & ' rplgrp> Cannot replace atom(s) following ',rpat, 632 638 & ' from INSIDE a ring',' in residue: ',seq(nrs),nrs, 633 639 & ' in molecule #',nml,' or in substitute: ',sbrs 634 640 stop 635 11 write ( *,'(4a,i4,a,i4,/,a)')641 11 write (logString, '(4a,i4,a,i4,/,a)') 636 642 & ' rplgrp> Cannot replace atom(s) following ',rpat, 637 643 & ' of residue ',seq(nrs),nrs,' in molecule #',nml, … … 686 692 endif 687 693 else 688 write (*,*) ' redchg> dont know which end goup is present' 694 write(logString,*) 695 & ' redchg> dont know which end goup is present' 689 696 stop 690 697 endif … … 698 705 699 706 if (iopfil(lunchg,chgfil,'old','formatted').le.izero) then 700 write ( *,'(a,/,a,i3,2a)')707 write (logString, '(a,/,a,i3,2a)') 701 708 & ' redchg> ERROR opening library of charges:', 702 709 & ' LUN=',lunchg,' FILE=',chgfil(1:iendst(chgfil)) … … 722 729 endif 723 730 enddo 724 write (*,'(6a)') ' redchg> Cannot find atom: ',atnm, 731 write (logString, '(6a)') ' redchg> Cannot find atom: ', 732 & atnm, 725 733 & ' for entry: ',cgty,' in library: ', 726 734 & chgfil(1:iendst(chgfil)) … … 729 737 return 730 738 else 731 write ( *,'(4a)')739 write (logString, '(4a)') 732 740 & ' redchg> must increase MXATH to read data for entry: ', 733 741 & cgty,' in library: ',chgfil(1:iendst(chgfil)) … … 737 745 endif 738 746 goto 1 739 3 write ( *,'(4a)')747 3 write (logString, '(4a)') 740 748 & ' redchg> Cannot find entry: ',cgty,' in library: ', 741 749 & chgfil(1:iendst(chgfil)) … … 746 754 747 755 if (iopfil(lunlib,reslib,'old','formatted').le.izero) then 748 write ( *,'(a,/,a,i3,2a)')756 write (logString, '(a,/,a,i3,2a)') 749 757 & ' redchg> ERROR opening library of residues:', 750 758 & ' LUN=',lunlib,' FILE=',reslib(1:iendst(reslib)) … … 769 777 endif 770 778 enddo 771 write (*,'(6a)') ' redchg> Cannot find atom: ',atnm, 779 write (logString, '(6a)') ' redchg> Cannot find atom: ', 780 & atnm, 772 781 & ' for entry: ',cgty,' in library: ', 773 782 & reslib(1:iendst(reslib)) … … 776 785 return 777 786 else 778 write ( *,'(4a)')787 write (logString, '(4a)') 779 788 & ' redchg> must increase MXATH to read data for entry: ', 780 789 & cgty,' in library: ',reslib(1:iendst(reslib)) … … 784 793 endif 785 794 goto 4 786 6 write ( *,'(4a)')795 6 write (logString, '(4a)') 787 796 & ' redchg> Cannot find entry: ',cgty,' in library: ', 788 797 & reslib(1:iendst(reslib)) … … 792 801 endif 793 802 794 10 write ( *,'(4a)')803 10 write (logString, '(4a)') 795 804 & ' redchg> Do not have charges for N/C-terminal residue ', 796 805 & res,' modified with group :',sbrs
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