diff --git a/src/prepar/pre_angl.F b/src/prepar/pre_angl.F index 2c933b62e8..1399bf0ff6 100644 --- a/src/prepar/pre_angl.F +++ b/src/prepar/pre_angl.F @@ -1,14 +1,12 @@ - logical function pre_ang(lbnd,mbnd,nbnd,lang,mang,nang) + logical function pre_ang(lbnd,mbnd,nbmd,lang,mang,nang) c c $Id: pre_angl.F,v 1.2 1998-04-29 18:35:11 d3j191 Exp $ c - THIS FILE IS NOT USED implicit none c integer mbnd,mang integer nbnd,nang integer lbnd(mbnd,2),lang(mang,3) - integer i,j c c determine the list of angles c ---------------------------- @@ -50,10 +48,10 @@ c 2 continue 1 continue c - pre_ang=.true. + pre_angl=.true. return c 9999 continue - pre_ang=.false. + pre_angl=.false. return end diff --git a/src/prepar/pre_charge.F b/src/prepar/pre_charge.F index 8b95078a5f..ab057871ca 100644 --- a/src/prepar/pre_charge.F +++ b/src/prepar/pre_charge.F @@ -306,9 +306,9 @@ c if(nox.eq.2) then do 6 j=1,nb if(latm(2,iab(j)).eq.8.and.latm(3,iab(j)).eq.1) - + qatm(iab(j))=qatm(iab(j))-0.33d0 + + qatm(iab(j))=qatm(iab(j))-0.33 6 continue - qatm(i)=qatm(i)-0.34d0 + qatm(i)=qatm(i)-0.34 endif endif c @@ -322,9 +322,9 @@ c if(nhx.eq.3) then do 8 j=1,nb if(latm(2,iab(j)).eq.1.and.latm(3,iab(j)).eq.1) - + qatm(iab(j))=qatm(iab(j))+0.25d0 + + qatm(iab(j))=qatm(iab(j))+0.25 8 continue - qatm(i)=qatm(i)+0.25d0 + qatm(i)=qatm(i)+0.25 endif endif c @@ -338,16 +338,16 @@ c if(nox.eq.2) then do 21 j=1,nb if(latm(2,iab(j)).eq.8.and.latm(3,iab(j)).eq.1) - + qatm(iab(j))=qatm(iab(j))-0.33d0 + + qatm(iab(j))=qatm(iab(j))-0.33 21 continue - qatm(i)=qatm(i)-0.34d0 + qatm(i)=qatm(i)-0.34 endif if(nox.eq.3) then do 22 j=1,nb if(latm(2,iab(j)).eq.8.and.latm(3,iab(j)).eq.1) - + qatm(iab(j))=qatm(iab(j))-0.50d0 + + qatm(iab(j))=qatm(iab(j))-0.50 22 continue - qatm(i)=qatm(i)-0.50d0 + qatm(i)=qatm(i)-0.50 endif endif c @@ -361,9 +361,9 @@ c if(nox.eq.3) then do 24 j=1,nb if(latm(2,iab(j)).eq.8.and.latm(3,iab(j)).eq.1) - + qatm(iab(j))=qatm(iab(j))-0.25d0 + + qatm(iab(j))=qatm(iab(j))-0.25 24 continue - qatm(i)=qatm(i)-0.25d0 + qatm(i)=qatm(i)-0.25 endif endif c diff --git a/src/prepar/pre_collaps.F b/src/prepar/pre_collaps.F index 4571d74709..81d7b375b4 100644 --- a/src/prepar/pre_collaps.F +++ b/src/prepar/pre_collaps.F @@ -217,7 +217,7 @@ c do 10 k=1,3 a=a+tr(k)*tr(k) b=b+(xs(k,i)-xs(k,j))*tr(k) - c=c+xs(k,i)*xs(k,i)+xs(k,j)*xs(k,j)-2*xs(k,i)*xs(k,j) + c=c+xs(k,i)*xs(k,i)+xs(k,j)*xs(k,j)-2.0*xs(k,i)*xs(k,j) 10 continue b=2.0d0*b c=c-touch*touch diff --git a/src/prepar/pre_equiv.F b/src/prepar/pre_equiv.F index 27832b10ce..cc39562ff4 100644 --- a/src/prepar/pre_equiv.F +++ b/src/prepar/pre_equiv.F @@ -64,5 +64,5 @@ c c c 9999 continue c pre_equiv=.false. -c return + return end diff --git a/src/prepar/pre_input.F b/src/prepar/pre_input.F index 3f2ec28179..6407f3dd74 100644 --- a/src/prepar/pre_input.F +++ b/src/prepar/pre_input.F @@ -1237,8 +1237,8 @@ c goto 2 endif if(inp_compare(.false.,'collapse_group',item)) then - if(.not.inp_i(icolgrp))call md_abort('pre_input collapse_group',0) - if(.not.inp_i(jcolgrp))call md_abort('pre_input collapse_group',0) + if(.not.inp_i(icolgrp)) call md_abort('pre_input collapse_group') + if(.not.inp_i(jcolgrp)) call md_abort('pre_input collapse_group') write(68,6885) icolgrp,jcolgrp 6885 format('collapsgr ',2i5) numcmd=numcmd+1 diff --git a/src/prepar/pre_links.F b/src/prepar/pre_links.F index f1c87f398a..5080519118 100644 --- a/src/prepar/pre_links.F +++ b/src/prepar/pre_links.F @@ -126,8 +126,8 @@ c else call md_abort('inconsistent links',9999) endif - if(.not.pre_protein(cseq(1,i)).or. - + .not.pre_protein(cseq(1,i+1))) then + if(.not.pre_protein(ffield,cseq(1,i)).or. + + .not.pre_protein(ffield,cseq(1,i+1))) then nlnk=nlnk+1 if(nlnk.gt.mlnk) call md_abort('increase mlnk',9999) llnk(1,nlnk)=i diff --git a/src/prepar/pre_namiup.F b/src/prepar/pre_namiup.F index c4d2f494da..b0c6a504e4 100644 --- a/src/prepar/pre_namiup.F +++ b/src/prepar/pre_namiup.F @@ -38,38 +38,32 @@ c logical flag1 c if(util_print('sequence',print_debug)) then - write(lfnout,2000) - 2000 format(/,'pre_namiup ') + write(lfnout,2000) + 2000 format(/,'pre_namiup ') endif c flag1=.false. do 1 i=1,natm - if(pre_protein(cseq(1,latm(1,i)))) then - if(catm(1,i)(1:2).eq.'1H') flag1=.true. - endif - catm(2,i)=catm(1,i) + if(pre_protein(ffield,cseq(1,latm(1,i)))) then + if(catm(1,i)(1:2).eq.'1H') flag1=.true. + endif + catm(2,i)=catm(1,i) 1 continue c c IUPAC hydrogen naming c if(flag1) then - do 2 i=1,natm - if(pre_protein(cseq(1,latm(1,i)))) then - if(catm(2,i)(1:2).eq.'1H') then - catm(2,i)(1:2)='2H' - if(i+1 .le. natm .and. catm(2,i+1)(1:2).eq.'2H') then - catm(2,i+1)(1:2)='3H' - if(i+2 .le. natm .and. catm(2,i+2)(1:2).eq.'3H') then - catm(2,i+2)(1:2)='4H' - endif - endif - endif - endif - 2 continue - if(util_print('sequence',print_high)) then - write(lfnout,2001) - 2001 format(/,'Hydrogen atom prefix corrected ') - endif + do 2 i=1,natm + if(pre_protein(ffield,cseq(1,latm(1,i)))) then + if(catm(2,i)(1:2).eq.'3H') catm(2,i)(1:2)='4H' + if(catm(2,i)(1:2).eq.'2H') catm(2,i)(1:2)='3H' + if(catm(2,i)(1:2).eq.'1H') catm(2,i)(1:2)='2H' + endif + 2 continue + if(util_print('sequence',print_high)) then + write(lfnout,2001) + 2001 format(/,'Hydrogen atom prefix corrected ') + endif endif c c ILE CD1 -> CD diff --git a/src/prepar/pre_parcom.F b/src/prepar/pre_parcom.F index 0093eaf211..e94392e032 100644 --- a/src/prepar/pre_parcom.F +++ b/src/prepar/pre_parcom.F @@ -1,7 +1,6 @@ logical function pre_parcnv(icomb,latt,patt,matt,natt) c c $Id: pre_parcom.F,v 1.2 1998-04-29 18:35:20 d3j191 Exp $ - THIS FILE IS NOT USED c implicit none c diff --git a/src/prepar/pre_repeat.F b/src/prepar/pre_repeat.F index e30240012d..bb2d0cab92 100644 --- a/src/prepar/pre_repeat.F +++ b/src/prepar/pre_repeat.F @@ -52,7 +52,7 @@ c do 3 k=1,3 imin(k)=1 jmin(k)=1 - r2min(k)=1.0d24 + r2min(k)=1.0e24 3 continue c do 4 i=1,nsa diff --git a/src/prepar/pre_select.F b/src/prepar/pre_select.F index 6c28852b66..ea72db0639 100644 --- a/src/prepar/pre_select.F +++ b/src/prepar/pre_select.F @@ -21,7 +21,8 @@ c c c integer i,j,ifr,ito,igrp - integer iatom,isgm + character*255 target,atomi + integer ndx,iatom,isgm character*4 trgt integer i_list,l_list c @@ -34,6 +35,9 @@ c if(igrp.gt.maxgrp) call md_abort('Group number error',igrp) c card=card(7:80) +c + ndx=index(card,' ') + target=card(1:ndx-1) c if(.not.ma_push_get(mt_int,nsa,'list',l_list,i_list)) + call md_abort('Failed to allocate list',0) @@ -80,7 +84,7 @@ c integer natoms character*16 atomname(natoms) integer isegment(natoms) - character*80 target + character*255 target character*10 string,aname integer list(natoms) c