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lammps/tools/lammps-gui/update-wham-2.0.11.patch
Axel Kohlmeyer 7c8c8c9d01 update patch for WHAM code
2025-01-13 22:07:44 -05:00

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diff --git a/.gitignore b/.gitignore
index 28ac6ef..a401160 100644
--- a/.gitignore
+++ b/.gitignore
@@ -6,6 +6,8 @@ doc.toc
wham-dist.tar.gz
*.o
+*~
wham/wham
wham-2d/wham-2d
+/build
diff --git a/CMakeLists.txt b/CMakeLists.txt
new file mode 100644
index 0000000..b4f0fe6
--- /dev/null
+++ b/CMakeLists.txt
@@ -0,0 +1,38 @@
+# Custom minimal -*- CMake -*- file for wham
+
+cmake_minimum_required(VERSION 3.16)
+project(wham VERSION 2.0.11
+ DESCRIPTION "WHAM: a fast, memory efficient implementation of the Weighted Histogram Analysis Method"
+ LANGUAGES C
+ HOMEPAGE_URL http://membrane.urmc.rochester.edu/content/wham/)
+
+include(GNUInstallDirs)
+
+add_executable(wham
+ nr/ran2.c
+ nr/locate.c
+ wham/wham.c
+ wham/file_read.c
+ wham/histogram.c
+ wham/bootstrap.c
+)
+target_include_directories(wham PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/wham)
+target_link_libraries(wham PRIVATE m)
+install(TARGETS wham DESTINATION ${CMAKE_INSTALL_BINDIR})
+
+add_executable(wham-2d
+ nr/ran2.c
+ nr/locate.c
+ wham-2d/wham-2d.c
+ wham-2d/file_read.c
+ wham-2d/histogram.c
+ wham/bootstrap.c
+)
+target_include_directories(wham-2d PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}/wham)
+target_link_libraries(wham-2d PRIVATE m)
+install(TARGETS wham-2d DESTINATION ${CMAKE_INSTALL_BINDIR})
+
+install(FILES doc/doc.pdf
+ TYPE DOC
+ PERMISSIONS OWNER_READ GROUP_READ WORLD_READ
+)
diff --git a/nr/locate.c b/nr/locate.c
index 9f92dc0..f3bf294 100644
--- a/nr/locate.c
+++ b/nr/locate.c
@@ -11,7 +11,7 @@ void locate(double xx[], int n, double x, int *j)
ascnd=(xx[n] > xx[0]); // I think this makes it zero based
while (ju-jl > 1) {
jm=(ju+jl) >> 1;
- if (x > xx[jm] == ascnd)
+ if ((x > xx[jm]) == ascnd)
jl=jm;
else
ju=jm;
diff --git a/wham-2d/histogram.c b/wham-2d/histogram.c
index 1bd1329..b5d1c01 100644
--- a/wham-2d/histogram.c
+++ b/wham-2d/histogram.c
@@ -78,14 +78,14 @@ return hp;
}
/* Get a value from a histogram structure
- * Given i and j, the indices into the global histogram, return
+ * Given i and j, the indices into the global histogram, return
* the correct histogram value. Since we only store range of histogram
- * indices containing the nonzero values, we have to check the index value
+ * indices containing the nonzero values, we have to check the index value
* against the range in the structure.
*/
double get_histval(struct histogram *hist, int i, int j)
{
-if ( (i < hist->first_x) || (i > hist->last_x)
+if ( (i < hist->first_x) || (i > hist->last_x)
||(j < hist->first_y) || (j > hist->last_y))
{
return 0.0;
@@ -239,7 +239,7 @@ return error;
// Calculate the free energy, setting the minimum value to 0
-void calc_free(double **free, double **prob, double kT,
+void calc_free(double **free, double **prob, double kT,
int use_mask, int **mask)
{
int i,j;
@@ -257,7 +257,14 @@ for (i=0; i<NUM_BINSx; i++)
}
else
{
- free[i][j] = -kT * log(prob[i][j]);
+ if (prob[i][j] > 0.0)
+ {
+ free[i][j] = -kT * log(prob[i][j]);
+ }
+ else
+ {
+ free[i][j] = 0.0;
+ }
if (free[i][j] < min)
{
min = free[i][j];
@@ -321,8 +328,6 @@ return 0.5*(springx*(dx*dx) + springy*(dy*dy));
void calc_coor(int i, int j, double *coor)
{
-coor[0] = HIST_MINx + BIN_WIDTHx*((double)i+0.5);
-coor[1] = HIST_MINy + BIN_WIDTHy*((double)j+0.5);
+coor[0] = HIST_MINx + BIN_WIDTHx*((double)i+0.5);
+coor[1] = HIST_MINy + BIN_WIDTHy*((double)j+0.5);
}
-
-
diff --git a/wham-2d/wham-2d.c b/wham-2d/wham-2d.c
index fb6e059..a6b8483 100644
--- a/wham-2d/wham-2d.c
+++ b/wham-2d/wham-2d.c
@@ -25,7 +25,7 @@
#include <time.h>
#include "wham-2d.h"
-#define COMMAND_LINE "Command line: wham-2d Px[=0|pi|val] hist_min_x hist_max_x num_bins_x Py[=0|pi|val] hist_min_y hist_max_y num_bins_y tol temperature numpad metadatafile freefile use_mask\n"
+#define COMMAND_LINE "Command line: wham-2d [units <real|metal|lj|...>] Px[=0|pi|val] hist_min_x hist_max_x num_bins_x Py[=0|pi|val] hist_min_y hist_max_y num_bins_y tol temperature numpad metadatafile freefile use_mask\n"
double HIST_MAXx,HIST_MINx,BIN_WIDTHx;
double HIST_MAXy,HIST_MINy,BIN_WIDTHy;
double TOL;
@@ -35,7 +35,7 @@ int NUM_BINSx, NUM_BINSy;
int PERIODICx, PERIODICy;
double PERIODx, PERIODy;
double *data1,**num,***bias;
-
+double k_B = k_B_DEFAULT;
int main(int argc, char *argv[])
{
@@ -57,7 +57,7 @@ double sum;
int iteration;
int max_iteration = 100000;
int numpad;
-int **mask;
+int **mask = NULL;
int use_mask;
cpu1 = ((double) clock())/CLOCKS_PER_SEC;
@@ -76,6 +76,61 @@ for (i=0; i<argc; i++)
}
printf("\n");
+// set k_B according to LAMMPS units settings
+if (strcmp(argv[1],"units") == 0)
+ {
+ if (argc < 3)
+ {
+ printf( COMMAND_LINE );
+ exit(-1);
+ }
+
+ if (strcmp(argv[2], "lj") == 0)
+ {
+ k_B = 1.0;
+ }
+ else if (strcmp(argv[2], "real") == 0)
+ {
+ k_B = 0.0019872067;
+ }
+ else if (strcmp(argv[2], "metal") == 0)
+ {
+ k_B = 8.617343e-5;
+ }
+ else if (strcmp(argv[2], "si") == 0)
+ {
+ k_B = 1.3806504e-23;
+ }
+ else if (strcmp(argv[2], "cgs") == 0)
+ {
+ k_B = 1.3806504e-16;
+ }
+ else if (strcmp(argv[2], "electron") == 0)
+ {
+ k_B = 3.16681534e-6;
+ }
+ else if (strcmp(argv[2], "micro") == 0)
+ {
+ k_B = 1.3806504e-8;
+ }
+ else if (strcmp(argv[2], "nano") == 0)
+ {
+ k_B = 0.013806504;
+ }
+ else if (strcmp(argv[2], "default") == 0)
+ {
+ k_B = k_B_DEFAULT;
+ }
+ else
+ {
+ printf("Unknown unit style: %s\n%s", argv[2], COMMAND_LINE);
+ exit(-1);
+ }
+ printf("# Setting value of k_B to = %.15g\n", k_B);
+ argc -= 2;
+ argv += 2;
+ }
+
PERIODICx = parse_periodic(argv[1], &PERIODx);
if (PERIODICx)
{
@@ -360,8 +415,8 @@ while ( ! iConverged || first)
for (j=0; j< NUM_BINSy; j++)
{
calc_coor(i,j,coor);
- printf("%f\t%f\t%f\t%f\n", coor[0], coor[1], free_ene[i][j],
- prob[i][j]);
+ if (prob[i][j] != 0.0)
+ printf("%f\t%f\t%f\t%f\n", coor[0], coor[1], free_ene[i][j], prob[i][j]);
}
}
@@ -444,8 +499,9 @@ if (!FREEFILE)
for (j=0; j< NUM_BINSy; j++)
{
calc_coor(i,j,coor);
- printf("%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][j], final_prob[i][j]);
+ if (prob[i][j] != 0.0)
+ printf("%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][j], final_prob[i][j]);
}
}
exit(errno);
@@ -461,25 +517,28 @@ else
for (j=-numpad; j<0; j++)
{
calc_coor(i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[NUM_BINSx+i][NUM_BINSy+j],
- final_prob[NUM_BINSx+i][NUM_BINSy+j]);
+ if (prob[NUM_BINSx+i][NUM_BINSy+j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[NUM_BINSx+i][NUM_BINSy+j],
+ final_prob[NUM_BINSx+i][NUM_BINSy+j]);
}
// center values in y
for (j=0; j<NUM_BINSy; j++)
{
calc_coor(i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[NUM_BINSx+i][j],
- final_prob[NUM_BINSx+i][j]);
+ if (prob[NUM_BINSx+i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[NUM_BINSx+i][j],
+ final_prob[NUM_BINSx+i][j]);
}
// trailing padding values in y
for (j=0; j<numpad; j++)
{
calc_coor(i,NUM_BINSy+j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[NUM_BINSx+i][j],
- final_prob[NUM_BINSx+i][j]);
+ if (prob[NUM_BINSx+i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[NUM_BINSx+i][j],
+ final_prob[NUM_BINSx+i][j]);
}
fprintf(FREEFILE, "\n");
}
@@ -490,25 +549,28 @@ else
for (j=-numpad; j<0; j++)
{
calc_coor(i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][NUM_BINSy+j],
- final_prob[i][NUM_BINSy+j]);
+ if (prob[i][NUM_BINSy+j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][NUM_BINSy+j],
+ final_prob[i][NUM_BINSy+j]);
}
// center values in y
for (j=0; j<NUM_BINSy; j++)
{
calc_coor(i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][j],
- final_prob[i][j]);
+ if (prob[i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][j],
+ final_prob[i][j]);
}
// trailing padding values in y
for (j=0; j<numpad; j++)
{
calc_coor(i,NUM_BINSy+j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][j],
- final_prob[i][j]);
+ if (prob[i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][j],
+ final_prob[i][j]);
}
fprintf(FREEFILE, "\n");
}
@@ -519,25 +581,28 @@ else
for (j=-numpad; j<0; j++)
{
calc_coor(NUM_BINSx+i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][NUM_BINSy+j],
- final_prob[i][NUM_BINSy+j]);
+ if (prob[i][NUM_BINSy+j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][NUM_BINSy+j],
+ final_prob[i][NUM_BINSy+j]);
}
// center values in y
for (j=0; j<NUM_BINSy; j++)
{
calc_coor(NUM_BINSx+i,j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][j],
- final_prob[i][j]);
+ if (prob[i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][j],
+ final_prob[i][j]);
}
// trailing padding values in y
for (j=0; j<numpad; j++)
{
calc_coor(NUM_BINSx+i,NUM_BINSy+j,coor);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
- free_ene[i][j],
- final_prob[i][j]);
+ if (prob[i][j] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\n", coor[0], coor[1],
+ free_ene[i][j],
+ final_prob[i][j]);
}
fprintf(FREEFILE, "\n");
}
diff --git a/wham-2d/wham-2d.h b/wham-2d/wham-2d.h
index b17e4bd..5fc17ff 100644
--- a/wham-2d/wham-2d.h
+++ b/wham-2d/wham-2d.h
@@ -20,15 +20,15 @@ extern int NUM_BINSy;
extern int PERIODICx,PERIODICy; // flags to turn on periodicity
extern double PERIODx, PERIODy; // flags to control periodic interval
+extern double k_B;
// A couple of predefined periodic units
#define DEGREES 360.0
#define RADIANS 6.28318530717959
-#define k_B 0.001982923700 // Boltzmann's constant in kcal/mol K
-//#define k_B 0.0083144621 // Boltzmann's constant kJ/mol-K
-//#define k_B 1.0 // Boltzmann's constant in reduced units
-
+#define k_B_DEFAULT 0.001982923700 // Boltzmann's constant in kcal/mol K
+//#define k_B_DEFAULT 0.0083144621 // Boltzmann's constant kJ/mol-K
+//#define k_B_DEFAULT 1.0 // Boltzmann's constant in reduced units
// Value inserted for the free energy of masked values
diff --git a/wham/histogram.c b/wham/histogram.c
index bc52d74..635b39f 100644
--- a/wham/histogram.c
+++ b/wham/histogram.c
@@ -16,7 +16,7 @@
// Allocate memory for a histogram
-struct histogram *hist_alloc(int first, int last, int num_points,
+struct histogram *hist_alloc(int first, int last, int num_points,
int num_mc_samples)
{
struct histogram *hp;
@@ -45,9 +45,9 @@ return hp;
}
/* Get a value from a histogram structure
- * Given index, the index into the global histogram, return
+ * Given index, the index into the global histogram, return
* the correct histogram value. Since we only store range of histogram
- * indices containing the nonzero values, we have to check the index value
+ * indices containing the nonzero values, we have to check the index value
* against the range in the structure.
*/
double get_histval(struct histogram *hist, int index)
@@ -213,8 +213,16 @@ double min = 1e50;
bin_min = 0;
for (i=0; i<NUM_BINS; i++)
{
- free[i] = -kT * log(prob[i]);
- if (free[i] < min)
+ if (prob[i] > 0.0)
+ {
+ free[i] = -kT * log(prob[i]);
+ }
+ else
+ {
+ free[i] = 0.0;
+ }
+
+ if (free[i] < min)
{
min = free[i];
bin_min = i;
@@ -252,5 +260,5 @@ return 0.5*dx*dx*spring;
double calc_coor(int i)
{
-return HIST_MIN + BIN_WIDTH*((double)i+0.5);
+return HIST_MIN + BIN_WIDTH*((double)i+0.5);
}
diff --git a/wham/wham.c b/wham/wham.c
index 487871b..edb8125 100644
--- a/wham/wham.c
+++ b/wham/wham.c
@@ -1,4 +1,4 @@
-/*
+/*
* WHAM -- Weighted Histogram Analysis Method
*
* Reference 1: Computer Physics Communications, 91(1995) 275-282, Benoit Roux
@@ -21,7 +21,7 @@
#include "wham.h"
-#define COMMAND_LINE "Command line: wham [P|Ppi|Pval] hist_min hist_max num_bins tol temperature numpad metadatafile freefile [num_MC_trials randSeed]\n"
+#define COMMAND_LINE "Command line: wham [units <real|metal|lj|...>] [P|Ppi|Pval] hist_min hist_max num_bins tol temperature numpad metadatafile freefile [num_MC_trials randSeed]\n"
double HIST_MAX,HIST_MIN,BIN_WIDTH,TOL;
double *HISTOGRAM;
@@ -29,6 +29,7 @@ double kT;
int NUM_BINS;
int PERIODIC;
double PERIOD;
+double k_B = k_B_DEFAULT;
int main(int argc, char *argv[])
{
@@ -41,7 +42,7 @@ int first;
int bin_min;
int have_energy;
char *freefile;
-FILE *METAFILE, *FREEFILE;
+FILE *METAFILE, *FREEFILE;
struct hist_group *hist_group;
struct histogram *hp;
double coor;
@@ -82,6 +83,61 @@ for (i=0; i<argc; i++)
}
printf("\n");
+// set k_B according to LAMMPS units settings
+if (strcmp(argv[1],"units") == 0)
+ {
+ if (argc < 3)
+ {
+ printf( COMMAND_LINE );
+ exit(-1);
+ }
+
+ if (strcmp(argv[2], "lj") == 0)
+ {
+ k_B = 1.0;
+ }
+ else if (strcmp(argv[2], "real") == 0)
+ {
+ k_B = 0.0019872067;
+ }
+ else if (strcmp(argv[2], "metal") == 0)
+ {
+ k_B = 8.617343e-5;
+ }
+ else if (strcmp(argv[2], "si") == 0)
+ {
+ k_B = 1.3806504e-23;
+ }
+ else if (strcmp(argv[2], "cgs") == 0)
+ {
+ k_B = 1.3806504e-16;
+ }
+ else if (strcmp(argv[2], "electron") == 0)
+ {
+ k_B = 3.16681534e-6;
+ }
+ else if (strcmp(argv[2], "micro") == 0)
+ {
+ k_B = 1.3806504e-8;
+ }
+ else if (strcmp(argv[2], "nano") == 0)
+ {
+ k_B = 0.013806504;
+ }
+ else if (strcmp(argv[2], "default") == 0)
+ {
+ k_B = k_B_DEFAULT;
+ }
+ else
+ {
+ printf("Unknown unit style: %s\n%s", argv[2], COMMAND_LINE);
+ exit(-1);
+ }
+ printf("# Setting value of k_B to = %.15g\n", k_B);
+ argc -= 2;
+ argv += 2;
+ }
+
if (toupper(argv[1][0]) == 'P')
{
PERIODIC = 1;
@@ -123,7 +179,7 @@ if (argc != 9 && argc !=11)
printf( COMMAND_LINE );
exit(-1);
}
-
+
HIST_MIN = atof(argv[1]);
HIST_MAX = atof(argv[2]);
NUM_BINS = atoi(argv[3]);
@@ -213,13 +269,13 @@ if (!ave_pdf2)
printf("couldn't allocate space for ave_pdf2: %s\n", strerror(errno));
exit(errno);
}
-
+
free_ene = (double *) malloc(sizeof(double) * NUM_BINS);
if (!free_ene)
{
printf("couldn't allocate space for free_ene: %s\n", strerror(errno));
exit(errno);
- }
+ }
i = get_numwindows(METAFILE);
printf("#Number of windows = %d\n", i);
@@ -248,7 +304,7 @@ assert(i == hist_group->num_windows);
// Figure out if we have trajectories at different temperatures.
// Missing temperatures are set to -1 in read_metadata, and
// since we require that either all trajectories specify a temperature
-// or all trajectories are assumed to be at the wham temperature, we only
+// or all trajectories are assumed to be at the wham temperature, we only
// have to check one of them
if (hist_group->kT[0] > 0)
{
@@ -257,7 +313,7 @@ if (hist_group->kT[0] > 0)
else
{
have_energy = 0;
- for (i=0; i< hist_group->num_windows; i++)
+ for (i=0; i< hist_group->num_windows; i++)
{
hist_group->kT[i] = kT;
}
@@ -269,7 +325,7 @@ if (!final_f)
{
printf("couldn't allocate space for final_f: %s\n", strerror(errno));
exit(errno);
- }
+ }
free(HISTOGRAM);
@@ -305,7 +361,8 @@ while (! is_converged(hist_group) || first )
for (i=0; i< NUM_BINS; i++)
{
coor = calc_coor(i);
- printf("%f\t%f\t%f\n", coor, free_ene[i], prob[i]);
+ if (prob[i] != 0.0)
+ printf("%f\t%f\t%f\n", coor, free_ene[i], prob[i]);
}
printf("\n");
@@ -319,7 +376,7 @@ while (! is_converged(hist_group) || first )
}
}
// Cheesy bailout if we're going on too long
- if (iteration >= max_iteration)
+ if (iteration >= max_iteration)
{
printf("Too many iterations: %d\n", iteration);
break;
@@ -383,11 +440,11 @@ for (i=0; i< num_mc_runs; i++)
//printf("Faking %d: %d %d\n", i,j,hp->num_points);
num_used = hp->last - hp->first + 1;
mk_new_hist(hp->cum, hp->data, num_used, hp->num_mc_samples, &idum);
-
+
hist_group->F_old[j] = 0.0;
hist_group->F[j] = 0.0;
}
-
+
// perform WHAM iterations on the fake data sets
iteration = 0;
first = 1;
@@ -403,7 +460,7 @@ for (i=0; i< num_mc_runs; i++)
printf("Too many iterations: %d\n", iteration);
break;
}
- }
+ }
printf("#MC trial %d: %d iterations\n", i, iteration);
printf("#PMF values\n");
// accumulate the average and stdev of the resulting probabilities
@@ -419,18 +476,19 @@ for (i=0; i< num_mc_runs; i++)
for (j=0; j < NUM_BINS; j++)
{
pdf = -kT*log(prob[j]);
-
+
ave_p[j] += prob[j];
ave_pdf[j] += pdf;
ave_p2[j] += prob[j] * prob[j];
ave_pdf2[j] += pdf*pdf;
}
- for (j=0; j<hist_group->num_windows;j++)
+ for (j=0; j<hist_group->num_windows;j++)
{
ave_F[j] += hist_group->F[j] - hist_group->F[0];
- ave_F2[j] += hist_group->F[j]*hist_group->F[j] ;
+ ave_F2[j] += hist_group->F[j]*hist_group->F[j] ;
}
- }
+ }
+ if (num_mc_runs == 0) num_mc_runs = 1;
for (i=0; i < NUM_BINS; i++)
{
ave_p[i] /= (double)num_mc_runs;
@@ -457,12 +515,12 @@ if (!FREEFILE)
for (i=0; i< NUM_BINS; i++)
{
coor = calc_coor(i);
- printf("%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i], ave_pdf2[i],
- prob[i], ave_p2[i]);
+ if (prob[i] != 0.0)
+ printf("%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i], ave_pdf2[i], prob[i], ave_p2[i]);
}
for (i=0; i<hist_group->num_windows; i++)
{
- fprintf(FREEFILE,"%d\t%f\t%f\n", i, final_f[i],ave_F2[i]);
+ printf("%d\t%f\t%f\n", i, final_f[i],ave_F2[i]);
}
exit(errno);
@@ -470,38 +528,37 @@ if (!FREEFILE)
else
{
// write out header
- fprintf(FREEFILE, "#Coor\t\tFree\t+/-\t\tProb\t\t+/-\n");
+ fprintf(FREEFILE, "#Coor\t\tFree\t\t+/-\t\tProb\t\t+/-\n");
// write out the leading padded values
for (i=-numpad; i<0; i++)
{
coor = calc_coor(i);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[NUM_BINS+i],
- ave_pdf2[NUM_BINS+i],
- final_prob[NUM_BINS+i],
- ave_p2[NUM_BINS+i]);
+ if (prob[NUM_BINS+1] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[NUM_BINS+i],
+ ave_pdf2[NUM_BINS+i], final_prob[NUM_BINS+i], ave_p2[NUM_BINS+i]);
}
// write out the center values
for (i=0; i<NUM_BINS; i++)
{
coor = calc_coor(i);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i],
- ave_pdf2[i],final_prob[i],
- ave_p2[i]);
+ if (prob[i] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i],
+ ave_pdf2[i],final_prob[i],ave_p2[i]);
}
// write out the trailing padded values
for (i=0; i<numpad; i++)
{
coor = calc_coor(NUM_BINS+i);
- fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i],
- ave_pdf2[i],final_prob[i],
- ave_p2[i]);
+ if (prob[i] != 0.0)
+ fprintf(FREEFILE,"%f\t%f\t%f\t%f\t%f\n", coor, free_ene[i],
+ ave_pdf2[i],final_prob[i], ave_p2[i]);
}
- fprintf(FREEFILE, "#Window\t\tFree\t+/-\t\n");
+ fprintf(FREEFILE, "#Window\t\tFree\t\t+/-\t\n");
for (i=0; i<hist_group->num_windows; i++)
{
- fprintf(FREEFILE,"#%d\t%f\t%f\n", i, final_f[i],ave_F2[i]);
+ fprintf(FREEFILE,"#%d\t\t%f\t%f\n", i, final_f[i],ave_F2[i]);
}
}
@@ -515,7 +572,7 @@ exit(0);
/*
* Perform a single WHAM iteration
*/
-void wham_iteration(struct hist_group* hist_group, double *prob,
+void wham_iteration(struct hist_group* hist_group, double *prob,
int have_energy)
{
int i,j;
@@ -535,9 +592,9 @@ for (i=0; i<NUM_BINS; i++)
num += (double) get_histval( &(hist_group->hists[j]),i);
bias = calc_bias(hist_group,j,coor);
bf = exp((hist_group->F_old[j] - bias) / hist_group->kT[j]);
- /* If we have energies, then the histograms contain boltzmann
- * factors. If not, they contain integer counts. Accordingly,
- * we either use a partition function to normalize, or simply the
+ /* If we have energies, then the histograms contain boltzmann
+ * factors. If not, they contain integer counts. Accordingly,
+ * we either use a partition function to normalize, or simply the
* number of points.
*/
if (have_energy)
diff --git a/wham/wham.h b/wham/wham.h
index aacc1e8..7d509f2 100644
--- a/wham/wham.h
+++ b/wham/wham.h
@@ -15,14 +15,16 @@ extern double kT;
extern int NUM_BINS;
extern int PERIODIC;
extern double PERIOD;
+extern double k_B;
+
// Some predefined periodic units
#define DEGREES 360.0
#define RADIANS 6.28318530717959
-#define k_B 0.001982923700 // Boltzmann's constant in kcal/mol K
-//#define k_B 0.0083144621 // Boltzmann's constant kJ/mol-K
-//#define k_B 1.0 // Boltzmann's constant in reduced units
+#define k_B_DEFAULT 0.001982923700 // Boltzmann's constant in kcal/mol K
+//#define k_B_DEFAULT 0.0083144621 // Boltzmann's constant kJ/mol-K
+//#define k_B_DEFAULT 1.0 // Boltzmann's constant in reduced units
// global (untrimmed) histogram, global to prevent reallocation
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