MDX: force/fresult.h Source File

00001 /*
00002  * Copyright (C) 2005-2006 by David J. Hardy.  All rights reserved.
00003  */
00004 
00014 #ifndef FRESULT_H
00015 #define FRESULT_H
00016 
00017 #include "force/fparam.h"
00018 
00019 #ifdef __cplusplus
00020 extern "C" {
00021 #endif
00022 
00023 
00039   typedef struct ForceResult_t {
00040 
00041     /* potential energies */
00042     double u_total;    
00044     double u_bond;     
00045     double u_angle;    
00046     double u_dihed;    
00047     double u_impr;     
00048     double u_elec;     
00049     double u_vdw;      
00050     double u_bres;     
00052     /* pressure virial */
00053     double virial[9];  
00055     /* atomic forces */
00056     MD_Dvec *f_total;  
00058     MD_Dvec *f_bond;   
00060     MD_Dvec *f_angle;  
00062     MD_Dvec *f_dihed;  
00064     MD_Dvec *f_impr;   
00066     MD_Dvec *f_elec;   
00068     MD_Dvec *f_vdw;    
00070     MD_Dvec *f_bres;   
00073     /* interaction energies */
00074     double *e_bond;    
00076     double *e_angle;   
00078     double *e_dihed;   
00080     double *e_impr;    
00082     double *e_elec;    
00084     double *e_vdw;     
00086     double *e_bres;    
00088     double *e_epot;    
00091     int32 self_alloc;  
00093   } ForceResult;
00094 
00095 
00096   enum ForceResultFlags_t {
00097     FORCE_RESULT_F_BOND  = 0x0001,
00099     FORCE_RESULT_F_ANGLE = 0x0002,
00101     FORCE_RESULT_F_DIHED = 0x0004,
00103     FORCE_RESULT_F_IMPR  = 0x0008,
00105     FORCE_RESULT_F_ELEC  = 0x0010,
00107     FORCE_RESULT_F_VDW   = 0x0020,
00109     FORCE_RESULT_F_BRES  = 0x0040,
00112     FORCE_RESULT_E_BOND  = 0x0100,
00114     FORCE_RESULT_E_ANGLE = 0x0200,
00116     FORCE_RESULT_E_DIHED = 0x0400,
00118     FORCE_RESULT_E_IMPR  = 0x0800,
00120     FORCE_RESULT_E_ELEC  = 0x1000,
00122     FORCE_RESULT_E_VDW   = 0x2000,
00124     FORCE_RESULT_E_BRES  = 0x4000,
00126     FORCE_RESULT_E_EPOT  = 0x8000,
00129     FORCE_RESULT_ALL_F   = 0x007f,
00130     FORCE_RESULT_ALL_E   = 0xff00,
00131     FORCE_RESULT_ALL     = FORCE_RESULT_ALL_F | FORCE_RESULT_ALL_E
00132   };
00133 
00134 
00149   ForceResult *force_result_create(const ForceParam *fprm, int32 alloc_flags);
00150 
00156   void force_result_destroy(ForceResult *);
00157 
00158 
00171   int force_result_initialize(ForceResult *, const ForceParam *fprm,
00172       int32 alloc_flags);
00173 
00179   void force_result_cleanup(ForceResult *);
00180 
00181 
00182 #ifdef __cplusplus
00183 }
00184 #endif
00185 
00186 #endif /* FRESULT_H */