Allow parameter reading from files and update data

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

gromacs/includes/atom.h

@@ -25,6 +25,8 @@
 #ifndef __ATOM_H_
 #define __ATOM_H_
 
+#define DELTA 20000
+
 #define CLUSTER_DIM_M       4
 #define CLUSTER_DIM_N       VECTOR_WIDTH
 

gromacs/includes/parameter.h

@@ -31,10 +31,12 @@
 
 typedef struct {
     int force_field;
+    char* param_file;
     char* input_file;
     char* vtk_file;
     char *xtc_file;
     MD_FLOAT epsilon;
+    MD_FLOAT sigma;
     MD_FLOAT sigma6;
     MD_FLOAT temp;
     MD_FLOAT rho;
@@ -58,4 +60,9 @@ typedef struct {
     double proc_freq;
     char* eam_file;
 } Parameter;
+
+void initParameter(Parameter*);
+void readParameter(Parameter*, const char*);
+void printParameter(Parameter*);
+
 #endif

gromacs/includes/util.h

@@ -38,6 +38,14 @@
 #define DEBUG_MESSAGE
 #endif
 
+#ifndef MAXLINE
+#define MAXLINE 4096
+#endif
+
+#ifndef MAX
+#define MAX(a,b)    ((a) > (b) ? (a) : (b))
+#endif
+
 #define FF_LJ   0
 #define FF_EAM  1