Merge origin/master

Conflicts:
	src/mdpocket.c

headers/fpout.h

@@ -33,6 +33,8 @@ void write_out_fpocket(c_lst_pockets *pockets, s_pdb *pdb, char *pdbname) ;
 void write_out_fpocket_info_file(c_lst_pockets *pockets,  char *output_file_name);
 void write_descriptors_DB(c_lst_pockets *pockets, FILE *f);
 void write_out_fpocket_DB(c_lst_pockets *pockets, s_pdb *pdb, char *input_name);
+void write_out_fpocket_info_file(c_lst_pockets *pockets, char *output_file_name);
+
 
 
 #endif

plugins/LINUXAMD64/molfile/libmolfile_plugin.h

@@ -51,6 +51,11 @@ extern int molfile_cubeplugin_fini(void);
 extern int molfile_dcdplugin_init(void);
 extern int molfile_dcdplugin_register(void *, vmdplugin_register_cb);
 extern int molfile_dcdplugin_fini(void);
+
+extern int molfile_netcdfplugin_init(void);
+extern int molfile_netcdfplugin_register(void *, vmdplugin_register_cb);
+extern int molfile_netcdfplugin_fini(void);
+
 extern int molfile_dlpolyplugin_init(void);
 extern int molfile_dlpolyplugin_register(void *, vmdplugin_register_cb);
 extern int molfile_dlpolyplugin_fini(void);
@@ -201,9 +206,6 @@ extern int molfile_dtrplugin_fini(void);
 extern int molfile_maeffplugin_init(void);
 extern int molfile_maeffplugin_register(void *, vmdplugin_register_cb);
 extern int molfile_maeffplugin_fini(void);
-extern int molfile_netcdfplugin_init(void);
-extern int molfile_netcdfplugin_register(void *, vmdplugin_register_cb);
-extern int molfile_netcdfplugin_fini(void);
 
 #define MOLFILE_INIT_ALL \
     molfile_abinitplugin_init(); \
@@ -221,6 +223,7 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_crdplugin_init(); \
     molfile_cubeplugin_init(); \
     molfile_dcdplugin_init(); \
+    molfile_netcdfplugin_init(); \
     molfile_dlpolyplugin_init(); \
     molfile_dsn6plugin_init(); \
     molfile_dxplugin_init(); \
@@ -271,7 +274,6 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_xyzplugin_init(); \
     molfile_dtrplugin_init(); \
     molfile_maeffplugin_init(); \
-    molfile_netcdfplugin_init(); \
 
 #define MOLFILE_REGISTER_ALL(v, cb) \
     molfile_abinitplugin_register(v, cb); \
@@ -289,6 +291,7 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_crdplugin_register(v, cb); \
     molfile_cubeplugin_register(v, cb); \
     molfile_dcdplugin_register(v, cb); \
+    molfile_netcdfplugin_register(v, cb); \
     molfile_dlpolyplugin_register(v, cb); \
     molfile_dsn6plugin_register(v, cb); \
     molfile_dxplugin_register(v, cb); \
@@ -339,7 +342,6 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_xyzplugin_register(v, cb); \
     molfile_dtrplugin_register(v, cb); \
     molfile_maeffplugin_register(v, cb); \
-    molfile_netcdfplugin_register(v, cb); \
 
 #define MOLFILE_FINI_ALL \
     molfile_abinitplugin_fini(); \
@@ -357,6 +359,7 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_crdplugin_fini(); \
     molfile_cubeplugin_fini(); \
     molfile_dcdplugin_fini(); \
+    molfile_netcdfplugin_fini(); \
     molfile_dlpolyplugin_fini(); \
     molfile_dsn6plugin_fini(); \
     molfile_dxplugin_fini(); \
@@ -407,7 +410,6 @@ extern int molfile_netcdfplugin_fini(void);
     molfile_xyzplugin_fini(); \
     molfile_dtrplugin_fini(); \
     molfile_maeffplugin_fini(); \
-    molfile_netcdfplugin_fini(); \
 
 #ifdef __cplusplus
 }

src/mdpocket.c

@@ -90,7 +90,7 @@ void mdpocket_detect(s_mdparams *par) {
     FILE *cf; /*file handle for current bfact coloured file to write*/
     char cf_name[350] = "";
     char pdb_code[350] = "";
-              
+
 
     if (!strncmp(par->traj_format, "net", 3)) {
         molfile_netcdfplugin_init();
@@ -382,10 +382,11 @@ void mdpocket_characterize(s_mdparams *par) {
     char elecgrid_path[350] = "";
     FILE *f_out_vdwgrid = NULL;
     FILE *f_out_elecgrid = NULL;
+/*
     if (!strncmp(par->traj_format, "net", 3)) {
         molfile_netcdfplugin_init();
         molfile_netcdfplugin_register(NULL, register_cb);
-    }
+    }*/
     if (!strncmp(par->traj_format, "dcd", 3)) {
         molfile_dcdplugin_init();
         molfile_dcdplugin_register(NULL, register_cb);