X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2Finitialize_p.F;h=015faac4fffd726c6b2bd6be8bb51ab6a22617fa;hb=f690e8b70bab14132839afebf080d4a28363b226;hp=71cb31dd0adc57b10c845d0e1100a7be217fac69;hpb=4bb1695f773cf0dc74a816d3361c416bdd783f09;p=unres.git

diff --git a/source/unres/src_CSA_DiL/initialize_p.F b/source/unres/src_CSA_DiL/initialize_p.F
index 71cb31d..015faac 100644
--- a/source/unres/src_CSA_DiL/initialize_p.F
+++ b/source/unres/src_CSA_DiL/initialize_p.F
@@ -135,72 +135,77 @@ C
       print '(a,$)','Inside initialize'
 c      call memmon_print_usage()
       do i=1,maxres2
-	do j=1,3
-	  c(j,i)=0.0D0
-	  dc(j,i)=0.0D0
+        do j=1,3
+          c(j,i)=0.0D0
+          dc(j,i)=0.0D0
         enddo
       enddo
       do i=1,maxres
-	do j=1,3
-	  xloc(j,i)=0.0D0
+        do j=1,3
+         xloc(j,i)=0.0D0
         enddo
       enddo
       do i=1,ntyp
-	do j=1,ntyp
-	  aa(i,j)=0.0D0
-	  bb(i,j)=0.0D0
-	  augm(i,j)=0.0D0
-	  sigma(i,j)=0.0D0
-	  r0(i,j)=0.0D0
-	  chi(i,j)=0.0D0
+        do j=1,ntyp
+          aa(i,j)=0.0D0
+           bb(i,j)=0.0D0
+           augm(i,j)=0.0D0
+           sigma(i,j)=0.0D0
+           r0(i,j)=0.0D0
+           chi(i,j)=0.0D0
         enddo
-	do j=1,2
-	  bad(i,j)=0.0D0
+        do j=1,2
+          bad(i,j)=0.0D0
         enddo
-	chip(i)=0.0D0
-	alp(i)=0.0D0
-	sigma0(i)=0.0D0
-	sigii(i)=0.0D0
-	rr0(i)=0.0D0
-	a0thet(i)=0.0D0
-	do j=1,2
-	  athet(j,i)=0.0D0
-	  bthet(j,i)=0.0D0
+        chip(i)=0.0D0
+        alp(i)=0.0D0
+        sigma0(i)=0.0D0
+        sigii(i)=0.0D0
+        rr0(i)=0.0D0
+        a0thet(i)=0.0D0
+        do j=1,2
+         do ichir1=-1,1
+          do ichir2=-1,1
+         athet(j,i,ichir1,ichir2)=0.0D0
+         bthet(j,i,ichir1,ichir2)=0.0D0
+          enddo
+         enddo
         enddo
-	do j=0,3
-	  polthet(j,i)=0.0D0
+        do j=0,3
+           polthet(j,i)=0.0D0
         enddo
-	do j=1,3
-	  gthet(j,i)=0.0D0
+        do j=1,3
+          gthet(j,i)=0.0D0
         enddo
-	theta0(i)=0.0D0
-	sig0(i)=0.0D0
-	sigc0(i)=0.0D0
-	do j=1,maxlob
-	  bsc(j,i)=0.0D0
-	  do k=1,3
-	    censc(k,j,i)=0.0D0
+         theta0(i)=0.0D0
+         sig0(i)=0.0D0
+         sigc0(i)=0.0D0
+         do j=1,maxlob
+          bsc(j,i)=0.0D0
+           do k=1,3
+            censc(k,j,i)=0.0D0
           enddo
           do k=1,3
-	    do l=1,3
-	      gaussc(l,k,j,i)=0.0D0
+           do l=1,3
+            gaussc(l,k,j,i)=0.0D0
             enddo
           enddo
-	  nlob(i)=0
+            nlob(i)=0
         enddo
       enddo
       nlob(ntyp1)=0
       dsc(ntyp1)=0.0D0
       do i=-maxtor,maxtor
-	itortyp(i)=0
-	do iblock=1,2
-	do j=-maxtor,maxtor
-	  do k=1,maxterm
-	    v1(k,j,i)=0.0D0
-	    v2(k,j,i)=0.0D0
+        itortyp(i)=0
+         do iblock=1,2
+         do j=-maxtor,maxtor
+           do k=1,maxterm
+            v1(k,j,i,iblock)=0.0D0
+            v2(k,j,i,iblock)=0.0D0
           enddo
         enddo
       enddo
+      enddo
       do iblock=1,2
        do i=-maxtor,maxtor
         do j=-maxtor,maxtor
@@ -222,22 +227,22 @@ c      call memmon_print_usage()
       enddo !i
       enddo !i
       do i=1,maxres
-	itype(i)=0
-	itel(i)=0
+        itype(i)=0
+        itel(i)=0
       enddo
 C Initialize the bridge arrays
       ns=0
       nss=0 
       nhpb=0
       do i=1,maxss
-	iss(i)=0
+        iss(i)=0
       enddo
       do i=1,maxdim
-	dhpb(i)=0.0D0
+       dhpb(i)=0.0D0
       enddo
       do i=1,maxres
-	ihpb(i)=0
-	jhpb(i)=0
+        ihpb(i)=0
+        jhpb(i)=0
       enddo
 C
 C Initialize timing.
@@ -275,9 +280,13 @@ c-------------------------------------------------------------------------
       include 'COMMON.NAMES'
       include 'COMMON.FFIELD'
       data restyp /
+     &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH',
+     &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',
      &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',
      &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/
       data onelet /
+     &'z','p','k','r','h','d','e','n','q','s','t','g',
+     &'a','y','w','v','l','i','f','m','c','x',
      &'C','M','F','I','L','V','W','Y','A','G','T',
      &'S','Q','N','E','D','H','R','K','P','X'/
       data potname /'LJ','LJK','BP','GB','GBV'/