00001 /* 00002 rods.h 00003 by Wei Cai caiwei@mit.edu 00004 Last Modified : Wed May 2 18:37:42 2007 00005 00006 FUNCTION : nodes connected by a set of rods 00007 */ 00008 00009 #ifndef _RODS_H 00010 #define _RODS_H 00011 00012 #include "mdparallel.h" 00013 00014 #define MAXSP 4 00015 #define MAXNUMBOND 3 00016 class RODSFrame : public MDPARALLELFrame /* Si with Stillinger-Weber potential */ 00017 { 00018 public: 00019 double *BOND_R0, BOND_K, REPUL; 00020 int *BOND_INDEX; 00021 int NUM_BONDS; 00022 00023 RODSFrame():BOND_R0(0),BOND_K(1),REPUL(0),BOND_INDEX(0),NUM_BONDS(0){}; 00024 00025 void rods_potential(); 00026 virtual void potential(); 00027 virtual void initvars(); 00028 00029 virtual void initparser(); 00030 virtual int exec(char *name); 00031 virtual void calcprop(); 00032 00033 virtual void Alloc(); 00034 virtual void plot(); 00035 //virtual void writeatomeyecfgfile(char *fname); 00036 00037 void init_structure(); 00038 void final_structure(); 00039 void connect_nodes(); 00040 void Alloc_Bonds(); 00041 void zero_com_rotation(); 00042 }; 00043 00044 00045 #endif // _RODS_H 00046
1.5.7.1