Add parameter reading for LAMMPS variant

Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>

lammps/includes/atom.h

@@ -43,6 +43,7 @@ extern void initAtom(Atom*);
 extern void createAtom(Atom*, Parameter*);
 extern int readAtom(Atom*, Parameter*);
 extern int readAtom_pdb(Atom*, Parameter*);
+extern int readAtom_gro(Atom*, Parameter*);
 extern int readAtom_dmp(Atom*, Parameter*);
 extern void growAtom(Atom*);
 

lammps/includes/parameter.h

@@ -31,9 +31,11 @@
 
 typedef struct {
     int force_field;
+    char* param_file;
     char* input_file;
     char* vtk_file;
     MD_FLOAT epsilon;
+    MD_FLOAT sigma;
     MD_FLOAT sigma6;
     MD_FLOAT temp;
     MD_FLOAT rho;
@@ -41,8 +43,10 @@ typedef struct {
     int ntypes;
     int ntimes;
     int nstat;
-    int every;
-    int halfneigh;
+    int reneigh_every;
+    int x_out_every;
+    int v_out_every;
+    int half_neigh;
     MD_FLOAT dt;
     MD_FLOAT dtforce;
     MD_FLOAT skin;
@@ -55,4 +59,9 @@ typedef struct {
     double proc_freq;
     char* eam_file;
 } Parameter;
+
+void initParameter(Parameter*);
+void readParameter(Parameter*, const char*);
+void printParameter(Parameter*);
+
 #endif

lammps/includes/util.h

@@ -32,6 +32,15 @@
 #ifndef ABS
 #define ABS(a) ((a) >= 0 ? (a) : -(a))
 #endif
+#ifdef DEBUG
+#define DEBUG_MESSAGE   printf
+#else
+#define DEBUG_MESSAGE
+#endif
+
+#ifndef MAXLINE
+#define MAXLINE 4096
+#endif
 
 #define FF_LJ   0
 #define FF_EAM  1