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root/freemol/branches/sync4pymol12/src/mengine/src/read_pcm.c
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# Line 3 | Line 3
3   #include "pcwin.h"
4   #include "pcmod.h"
5   #include "energies.h"
6 #include "pdb.h"
6   #include "solv.h"
7   #include "fix.h"
8   #include "atom_k.h"
# Line 45 | Line 44
44   int oh2, oh3, oh6;
45   EXTERN int mm3_mmx[];
46   EXTERN int mmff_mmx[];
48 EXTERN int amber_mmx[];
49 EXTERN int opls_mmx[];  
47  
48   // ========================================================
49   void read_atomtypes(int field)
# Line 63 | Line 60
60          strcpy(string,"mmff94.prm");
61          zero_data();
62          read_datafiles(string);
66    } else if (field == AMBER)
67    {
68        strcpy(string,"amber.prm");
69        zero_data();
70        read_datafiles(string);
71    } else if (field == OPLSAA)
72    {
73        strcpy(string,"oplsaa.prm");
74        zero_data();
75        read_datafiles(string);
63      } else if (field == MMX)
64      {
65          strcpy(string,"mmxconst.prm");
# Line 509 | Line 496
496                        
497                      newatom = make_atom(newtype, xtmp, ytmp, ztmp,ianame);
498                      if (default_intype == MM3)
499 <                        set_atomtype(newatom, itype,newtype,0,0,0);
499 >                        set_atomtype(newatom, itype,newtype,0);
500                      else if (default_intype == MMFF94)
501 <                        set_atomtype(newatom, itype,0,newtype,0,0);
501 >                        set_atomtype(newatom, itype,0,newtype);
502                  }else if (isMetal == TRUE)
503                  {
504                      newatom = make_atom(0, xtmp, ytmp, ztmp,ianame);

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