Add version with explicit types for atoms

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

src/includes/atom.h

@@ -30,6 +30,14 @@ typedef struct {
     MD_FLOAT *x, *y, *z;
     MD_FLOAT *vx, *vy, *vz;
     MD_FLOAT *fx, *fy, *fz;
+    #ifdef EXPLICIT_TYPES
+    int *type;
+    int ntypes;
+    MD_FLOAT *epsilon;
+    MD_FLOAT *sigma6;
+    MD_FLOAT *cutforcesq;
+    MD_FLOAT *cutneighsq;
+    #endif
 } Atom;
 
 extern void initAtom(Atom*);

src/includes/parameter.h

@@ -40,6 +40,7 @@ typedef struct {
     MD_FLOAT temp;
     MD_FLOAT rho;
     MD_FLOAT mass;
+    int ntypes;
     int ntimes;
     int nstat;
     int every;