19 #if defined(DEBUG_PROTOCELL) 22 #define PRMIN 23749759 25 #define PRMAX 23749892 29 #if !defined(WIN32) || defined(__CYGWIN__) 45 #define NAMD_FILENAME_BUFFER_SIZE 4096 47 #if defined(PLACEMENT_NEW) 48 void * ::operator
new (size_t,
void *p) {
return p; }
49 #elif defined(PLACEMENT_NEW_GLOBAL) 50 void *
operator new (size_t,
void *p) {
return p; }
53 #define COULOMB 332.0636 54 #define BOLTZMANN 0.001987191 55 #define TIMEFACTOR 48.88821 56 #define PRESSUREFACTOR 6.95E4 57 #define PDBVELFACTOR 20.45482706 58 #define PDBVELINVFACTOR (1.0/PDBVELFACTOR) 59 #define PNPERKCALMOL 69.479 61 #define RECIP_TIMEFACTOR (1.0 / TIMEFACTOR) 75 extern "builtin" double __tanint(
double);
76 #define namdnearbyint(x) __tanint(x) 81 #define namdnearbyint(x) (round(x)) 85 #define namdnearbyint(x) floor((x)+0.5) 92 #define PI 3.141592653589793 96 #define TWOPI 2.0 * PI 100 #define ONE 1.000000000000000 104 #define ZERO 0.000000000000000 108 #define SMALLRAD 0.0005 112 #define SMALLRAD2 SMALLRAD*SMALLRAD 137 #define STRINGNULL '\0' 140 #define MAX_NEIGHBORS 27 155 void NAMD_version(
int *major,
int *minor,
int *patchLevel,
int *releaseType);
167 void NAMD_write(
int fd,
const char *buf,
size_t count,
const char *fname =
"in NAMD_write()");
170 FILE *
Fopen(
const char *filename,
const char *mode);
177 #define SIMPARAMSTAG 100 // Tag for SimParameters class 178 #define STATICPARAMSTAG 101 // Tag for Parameters class 179 #define MOLECULETAG 102 // Tag for Molecule class 181 #define FULLFORCETAG 105 183 #define GRIDFORCEGRIDTAG 107 184 #define COMPUTEMAPTAG 108 186 #define CYCLE_BARRIER 0 187 #define PME_BARRIER 0 188 #define STEP_BARRIER 0 190 #define USE_BARRIER (CYCLE_BARRIER || PME_BARRIER || STEP_BARRIER) 204 #define NAMD_SeparateWaters 0 217 #define NAMD_ComputeNonbonded_SortAtoms 1 218 #define NAMD_ComputeNonbonded_SortAtoms_LessBranches 1 234 #if defined(__NVCC__) || defined(__HIPCC__) 235 #define NAMD_HOST_DEVICE __forceinline__ __device__ __host__ 237 #define NAMD_HOST_DEVICE inline 243 #if !(defined(__NVCC__) || defined(NAMD_NVCC) || defined(__HIPCC__)) 244 #include "converse.h"
char inputFilename[NAMD_FILENAME_BUFFER_SIZE]
void NAMD_die(const char *)
char * NAMD_stringdup(const char *)
struct dcd_params DCDParams
void NAMD_version(int *major, int *minor, int *patchLevel, int *releaseType)
#define NAMD_FILENAME_BUFFER_SIZE
void NAMD_backup_file(const char *filename, const char *extension=0)
constexpr int getWaterModelGroupSize(const WaterModel &watmodel)
char outFilename[NAMD_FILENAME_BUFFER_SIZE]
void NAMD_err(const char *)
int NAMD_gcd(int a, int b)
void NAMD_quit(const char *)
struct per_atom_flags PerAtomFlags
FILE * Fopen(const char *filename, const char *mode)
std::vector< int32 > dcdSelectionIndex
int NAMD_file_exists(const char *filename)
void NAMD_close(int fd, const char *fname)
void NAMD_bug(const char *)
const char * NAMD_version_string(void)
int NAMD_open_text(const char *fname, int append=0)
std::vector< int32 > dcdSelectionIndexReverse
void NAMD_write(int fd, const char *buf, size_t count, const char *fname="in NAMD_write()")