********> bugfix.25
Author:   Bill Ross
Date: 

Programs: Carnal

Severity: Moderate

Problem:  PUCKER NUCLEIC fails with '94 force field molecules.

Cause:    Missing definitions for the new ff.


Fix:      Make the following changes to head.h and pucker.c.
	  (Note: if head.h is not as shown, it still suffices
	  to replace the #ifdef NUCLEIC_DEF section with the
	  new code here.)
--------------------------------------------------------------------------
*** OLD head.h
--- NEW head.h
***************
*** 289,296
  } idstruct;
  
  #ifdef NUCLEIC_DEF
! static char   *NucleicNames[] = {"CYT ", "GUA ", "THY ", "ADE ", "URA "};
! #define N_NUCLEIC     5
  #endif
  
  #ifdef AMINO_DEF

--- 289,303 -----
  } idstruct;
  
  #ifdef NUCLEIC_DEF
! /* names must be 4 chars long */
! static char   *NucleicNames[] = {
!       "CYT ", "C5  ", "C   ", "C3  ", "CN  ",
!       "GUA ", "G5  ", "G   ", "G3  ", "GN  ",
!       "THY ", "T5  ", "T   ", "T3  ", "TN  ",
!       "ADE ", "A5  ", "A   ", "A3  ", "AN  ",
!       "URA ", "U5  ", "U   ", "U3  ", "UN  ",
! };
! #define N_NUCLEIC     25
  #endif
  
  #ifdef AMINO_DEF
--------------------------------------------------------------------------
*** OLD pucker.c
--- NEW pucker.c
***************
*** 456,462
                *points = atom1 + (3 * 3);
        } else {
                for (i=0; i<natres; i++) {
!                       if (!strncmp(&atomnames[4*i], "O1' ", 4) ||
                            !strncmp(&atomnames[4*i], "O1' ", 4)) {
                                *points = atom1 + (3 * i);
                                break;

--- 456,462 -----
                *points = atom1 + (3 * 3);
        } else {
                for (i=0; i<natres; i++) {
!                       if (!strncmp(&atomnames[4*i], "O4' ", 4) ||
                            !strncmp(&atomnames[4*i], "O1' ", 4)) {
                                *points = atom1 + (3 * i);
                                break;

--------------------------------------------------------------------------
Temporary workarounds: specify atoms individually and shift resulting
	phase 90 degrees if the Altona and  Sundaralingham convention is
	desired.

---