Added two new bonded functions.

[alexxy/gromacs.git] / src / gmxlib / tpxio.c

diff --git a/src/gmxlib/tpxio.c b/src/gmxlib/tpxio.c
index ec6863aaaa84ab2d89c534e7eb1f3c9ddc4e616f..2edea91884c4f1d36c6f34e01d4983a782fbd926 100644 (file)
--- a/src/gmxlib/tpxio.c
+++ b/src/gmxlib/tpxio.c
@@ -64,7 +64,7 @@
 #include "mtop_util.h"
 
 /* This number should be increased whenever the file format changes! */
-static const int tpx_version = 75;
+static const int tpx_version = 76;
 
 /* This number should only be increased when you edit the TOPOLOGY section
  * of the tpx format. This way we can maintain forward compatibility too
@@ -126,6 +126,7 @@ static const t_ftupd ftupd[] = {
   { 43, F_TABBONDS          },
   { 43, F_TABBONDSNC        },
   { 70, F_RESTRBONDS        },
+  { 76, F_LINEAR_ANGLES     },
   { 30, F_CROSS_BOND_BONDS  },
   { 30, F_CROSS_BOND_ANGLES },
   { 30, F_UREY_BRADLEY      },
@@ -161,6 +162,7 @@ static const t_ftupd ftupd[] = {
   { 69, F_VTEMP             },
   { 66, F_PDISPCORR         },
   { 54, F_DHDL_CON          },
+  { 76, F_ANHARM_POL        }
 };
 #define NFTUPD asize(ftupd)
 
@@ -1031,6 +1033,12 @@ void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
       iparams->pdihs.cpB  = iparams->pdihs.cpA;
     }
     break;
+  case F_LINEAR_ANGLES:
+    gmx_fio_do_real(fio,iparams->linangle.klinA);
+    gmx_fio_do_real(fio,iparams->linangle.aA);
+    gmx_fio_do_real(fio,iparams->linangle.klinB);
+    gmx_fio_do_real(fio,iparams->linangle.aB);
+    break;
   case F_FENEBONDS:
     gmx_fio_do_real(fio,iparams->fene.bm);
     gmx_fio_do_real(fio,iparams->fene.kb);
@@ -1094,6 +1102,11 @@ void do_iparams(t_fileio *fio, t_functype ftype,t_iparams *iparams,
   case F_POLARIZATION:
     gmx_fio_do_real(fio,iparams->polarize.alpha);
     break;
+  case F_ANHARM_POL:
+    gmx_fio_do_real(fio,iparams->anharm_polarize.alpha);
+    gmx_fio_do_real(fio,iparams->anharm_polarize.drcut);
+    gmx_fio_do_real(fio,iparams->anharm_polarize.khyp);
+    break;
   case F_WATER_POL:
     if (file_version < 31) 
       gmx_fatal(FARGS,"Old tpr files with water_polarization not supported. Make a new.");