14 #if !defined(WIN32) || defined(__CYGWIN__)
20 #if ( INT_MAX == 2147483647L )
22 #elif ( SHRT_MAX == 2147483647L )
27 typedef __int64
int64;
29 #if ( INT_MAX == 9223372036854775807LL )
31 #elif ( LONG_MAX == 9223372036854775807LL )
38 #define NAMD_FILENAME_BUFFER_SIZE 4096
40 #if defined(PLACEMENT_NEW)
41 void * ::operator
new (size_t,
void *p) {
return p; }
42 #elif defined(PLACEMENT_NEW_GLOBAL)
43 void *
operator new (size_t,
void *p) {
return p; }
46 #define COULOMB 332.0636
47 #define BOLTZMANN 0.001987191
48 #define TIMEFACTOR 48.88821
49 #define PRESSUREFACTOR 6.95E4
50 #define PDBVELFACTOR 20.45482706
51 #define PDBVELINVFACTOR (1.0/PDBVELFACTOR)
52 #define PNPERKCALMOL 69.479
66 extern "builtin" double __tanint(
double);
67 #define namdnearbyint(x) __tanint(x)
72 #define namdnearbyint(x) (round(x))
76 #define namdnearbyint(x) floor((x)+0.5)
83 #define PI 3.141592653589793
87 #define TWOPI 2.0 * PI
91 #define ONE 1.000000000000000
95 #define ZERO 0.000000000000000
99 #define SMALLRAD 0.0005
103 #define SMALLRAD2 SMALLRAD*SMALLRAD
128 #define STRINGNULL '\0'
131 #define MAX_NEIGHBORS 27
145 void NAMD_write(
int fd,
const char *buf,
size_t count,
const char *fname =
"in NAMD_write()");
148 FILE *
Fopen(
const char *filename,
const char *mode);
152 #define SIMPARAMSTAG 100 // Tag for SimParameters class
153 #define STATICPARAMSTAG 101 // Tag for Parameters class
154 #define MOLECULETAG 102 // Tag for Molecule class
156 #define FULLFORCETAG 105
158 #define GRIDFORCEGRIDTAG 107
159 #define COMPUTEMAPTAG 108
161 #define CYCLE_BARRIER 0
162 #define PME_BARRIER 0
163 #define STEP_BARRIER 0
165 #define USE_BARRIER (CYCLE_BARRIER || PME_BARRIER || STEP_BARRIER)
173 #define NAMD_SeparateWaters 0
186 #define NAMD_ComputeNonbonded_SortAtoms 1
187 #define NAMD_ComputeNonbonded_SortAtoms_LessBranches 1
195 #include "converse.h"
void NAMD_err(const char *err_msg)
int NAMD_open_text(const char *fname, int append)
void NAMD_quit(const char *err_msg)
int NAMD_file_exists(const char *filename)
char * NAMD_stringdup(const char *s)
void NAMD_bug(const char *err_msg)
FILE * Fopen(const char *filename, const char *mode)
void NAMD_die(const char *err_msg)
void NAMD_backup_file(const char *filename, const char *extension)