Recent changes to configuration

configuration modified by Ivan Šimeček

Ivan Šimeček — Thu, 11 Feb 2021 07:33:19 -0000

--- v28
+++ v29
@@ -11,15 +11,21 @@
 for triclinic system  *a>=b>=c*.

 ### Common parameters
+
 **NON_INDEXED=X** the maximal number  of unindexed reflections, NON_INDEXED = input reflections - LIMIT 
+
 **LIMIT=X** the minimal number of indexed reflections to be accepted  (default value is the number of input reflections), LIMIT = input reflections - NON_INDEXED
+
 ** RATIO = X**  at least X of reflections must be indexed. In other words, X is the minimal ratio of indexed reflections to input reflections.
+
 **INPUT_ERR=X** the maximal assumed error of input reflections (in  2Th = degrees) 
 a correct indexed reflection must be in `[input 2Th-INPUT_ERR/2,input 2Th+INPUT_ERR/2]`
 default value is 0
 if set, it overrides FWHM settings!!!
+
 **NUMBER=X** the number of assumed hkl triples, first lines from the .hkl input file (not used for TREOR-based method)
 default value = min(1000, 20 * input reflections)
+
 **OPTIMIZE = X** after the execution of the indexing method, try to optimize (i.e., increase F20) X best results. 

 **SYSTEM=X** choice of a crystal system, the following numbers are supported: 
@@ -31,12 +37,12 @@
 * 5=monoclinic,
 * 6=triclinic.

-**MAX_A**, **MAX_B**, **MAX_C** , **MAX_ANGLE**, **MAX_BETA** , **MAX_V** or 
-**MIN_A**, **MIN_B**, **MIN_C**, **MIN_ANGLE** , **MIN_BETA**, **MIN_V**
-Limits for lattice parameters or cell volume. If they are not specified, default values are used: *a,b,c* in `[3,25]`, angles in `[60,120]` degrees. 
+**MAX_A**, **MAX_B**, **MAX_C** , **MAX_ANGLE**, **MAX_BETA** , **MAX_V** or **MIN_A**, **MIN_B**, **MIN_C**, **MIN_ANGLE** , **MIN_BETA**, **MIN_V** Limits for lattice parameters or cell volume. 
+If they are not specified, default values are used: *a,b,c* in `[3,25]`, angles in `[60,120]` degrees. 
 Note: **MAX_ALPHA**, **MAX_GAMMA**, **MIN_ALPHA**, **MIN_GAMMA** options were deprecated, use **MAXIM_ANGLE** or **MINIM_ANGLE**  option instead

 **DB_BEST_LIST**=X how many best solution will be printed (default value is 100)
+
 **DB_DETAIL_LIST**=X how many best solution (in detail) will be printed (default value is 10)

 ### Methods for solution

configuration modified by Ivan Šimeček

Ivan Šimeček — Thu, 11 Feb 2021 07:29:43 -0000

--- v27
+++ v28
@@ -14,15 +14,15 @@
 **NON_INDEXED=X** the maximal number  of unindexed reflections, NON_INDEXED = input reflections - LIMIT 
 **LIMIT=X** the minimal number of indexed reflections to be accepted  (default value is the number of input reflections), LIMIT = input reflections - NON_INDEXED
 ** RATIO = X**  at least X of reflections must be indexed. In other words, X is the minimal ratio of indexed reflections to input reflections.
-**INPUT_ERR=X**=the maximal assumed error of input reflections (in  2Th = degrees) 
+**INPUT_ERR=X** the maximal assumed error of input reflections (in  2Th = degrees) 
 a correct indexed reflection must be in `[input 2Th-INPUT_ERR/2,input 2Th+INPUT_ERR/2]`
 default value is 0
 if set, it overrides FWHM settings!!!
-**NUMBER=X**=the number of assumed hkl triples, first lines from the .hkl input file (not used for TREOR-based method)
+**NUMBER=X** the number of assumed hkl triples, first lines from the .hkl input file (not used for TREOR-based method)
 default value = min(1000, 20 * input reflections)
 **OPTIMIZE = X** after the execution of the indexing method, try to optimize (i.e., increase F20) X best results.

-**SYSTEM**=crystal system, these numbers are supported 1 to 6: 
+**SYSTEM=X** choice of a crystal system, the following numbers are supported: 

 * 1=cubic, 
 * 2=hexagonal, 
@@ -59,11 +59,11 @@
 Otherwise, the GPU (CUDA) is used (but this is available only for CUDA version)

 ### Experimental options
-**ZERO_SHIFT**=X turn on a zero-shift correction, maximal assumed value of shift is X
+**ZERO_SHIFT=X** turn on a zero-shift correction, maximal assumed value of shift is X

-**IMPROVE_CELL**=1  turn on a cell parameters optimization, not implemented now  
+**IMPROVE_CELL=1**  turn on a cell parameters optimization, not implemented now. use option **OPTIMIZE** instead  

-**STOP_FM20**=X  if unitcell with FM20>=X is found, computation is stops 
+**STOP_FM20=X**  if a unit cell with FM20>=X is found, computation immediately stops 

 ### GPU computation

configuration modified by Ivan Šimeček

Ivan Šimeček — Thu, 11 Feb 2021 07:25:30 -0000

--- v26
+++ v27
@@ -11,14 +11,16 @@
 for triclinic system  *a>=b>=c*.

 ### Common parameters
-**NON_INDEXED**=the maximal number of unindexed reflections, NON_INDEXED = input reflections - LIMIT 
-**LIMIT**=minimal number of indexed reflections to be accepted  (default value is the number of input reflections), LIMIT = input reflections - NON_INDEXED
-**INPUT_ERR**=the maximal assumed error of input reflections (in  2Th = degrees) 
+**NON_INDEXED=X** the maximal number  of unindexed reflections, NON_INDEXED = input reflections - LIMIT 
+**LIMIT=X** the minimal number of indexed reflections to be accepted  (default value is the number of input reflections), LIMIT = input reflections - NON_INDEXED
+** RATIO = X**  at least X of reflections must be indexed. In other words, X is the minimal ratio of indexed reflections to input reflections.
+**INPUT_ERR=X**=the maximal assumed error of input reflections (in  2Th = degrees) 
 a correct indexed reflection must be in `[input 2Th-INPUT_ERR/2,input 2Th+INPUT_ERR/2]`
 default value is 0
 if set, it overrides FWHM settings!!!
-**NUMBER**=the number of assumed hkl triples, first lines from the .hkl input file (not used for TREOR-based method)
+**NUMBER=X**=the number of assumed hkl triples, first lines from the .hkl input file (not used for TREOR-based method)
 default value = min(1000, 20 * input reflections)
+**OPTIMIZE = X** after the execution of the indexing method, try to optimize (i.e., increase F20) X best results. 

 **SYSTEM**=crystal system, these numbers are supported 1 to 6: 

@@ -32,7 +34,7 @@
 **MAX_A**, **MAX_B**, **MAX_C** , **MAX_ANGLE**, **MAX_BETA** , **MAX_V** or 
 **MIN_A**, **MIN_B**, **MIN_C**, **MIN_ANGLE** , **MIN_BETA**, **MIN_V**
 Limits for lattice parameters or cell volume. If they are not specified, default values are used: *a,b,c* in `[3,25]`, angles in `[60,120]` degrees. 
-Note: **MAX_ALPHA**, **MAX_GAMMA**, **MIN_ALPHA**, **MIN_GAMMA** options were deprecated, use **MAXIM_ANGLE** or **MINIM_ANGLE** or  option instead
+Note: **MAX_ALPHA**, **MAX_GAMMA**, **MIN_ALPHA**, **MIN_GAMMA** options were deprecated, use **MAXIM_ANGLE** or **MINIM_ANGLE**  option instead

 **DB_BEST_LIST**=X how many best solution will be printed (default value is 100)
 **DB_DETAIL_LIST**=X how many best solution (in detail) will be printed (default value is 10)
@@ -40,7 +42,7 @@
 ### Methods for solution
 the following methods (or variants)  can be selected by parameter **METHOD** :

-* MGLS = multigrid local search method (from version 1.2), special options for [mgls-based] method
+* MGLS = a new experimental multigrid local search method (from version 1.2), special options for [mgls-based] method
 * TREOR = TREOR method, special options for [treor-based] method
 * DICHOTOMY = DICHOTOMY method (from version 0.99), special options for   [dich-based] method
 * grid-based method, special options for [grid-based] method, there are 3 grid-based methods:

configuration modified by Ivan Šimeček

Ivan Šimeček — Fri, 15 Jan 2021 06:41:48 -0000

--- v25
+++ v26
@@ -66,7 +66,7 @@
 ### GPU computation

 available from version 0.9, only CUDA CC 2.0 (Fermi generation) and better can be used
-At the beginning of computation, short test is executed.
+** Note **  If this error "the launch timed out and was terminated in" is displayed, you can correct it in Windows OS by following approaches [first](https://docs.microsoft.com/en-us/windows-hardware/drivers/display/timeout-detection-and-recovery) [second](http://mzshehzanayub.blogspot.com/2012/10/cuda-kernel-time-out.html)

 ### Limits of the current implementation

configuration modified by Ivan Šimeček

Ivan Šimeček — Mon, 02 Nov 2020 05:45:10 -0000

--- v24
+++ v25
@@ -8,6 +8,7 @@
 for some methods combinations (those can not physically exist) are skipped 
 for ortorhombic system  *a>=b>=c*, 
 for monoclinic system *a>=c*, 
+for triclinic system  *a>=b>=c*.

 ### Common parameters
 **NON_INDEXED**=the maximal number of unindexed reflections, NON_INDEXED = input reflections - LIMIT

configuration modified by Ivan Šimeček

Ivan Šimeček — Mon, 02 Nov 2020 05:44:24 -0000

--- v23
+++ v24
@@ -28,9 +28,10 @@
 * 5=monoclinic,
 * 6=triclinic.

-**MAX_A**, **MAX_B**, **MAX_C** , **MAX_ALPHA**, **MAX_BETA**, **MAX_GAMMA**, **MAX_V** or 
-**MIN_A**, **MIN_B**, **MIN_C**,  **MIN_ALPHA**, **MIN_BETA**, **MIN_GAMMA**,, **MIN_V**
+**MAX_A**, **MAX_B**, **MAX_C** , **MAX_ANGLE**, **MAX_BETA** , **MAX_V** or 
+**MIN_A**, **MIN_B**, **MIN_C**, **MIN_ANGLE** , **MIN_BETA**, **MIN_V**
 Limits for lattice parameters or cell volume. If they are not specified, default values are used: *a,b,c* in `[3,25]`, angles in `[60,120]` degrees. 
+Note: **MAX_ALPHA**, **MAX_GAMMA**, **MIN_ALPHA**, **MIN_GAMMA** options were deprecated, use **MAXIM_ANGLE** or **MINIM_ANGLE** or  option instead

 **DB_BEST_LIST**=X how many best solution will be printed (default value is 100)
 **DB_DETAIL_LIST**=X how many best solution (in detail) will be printed (default value is 10)

configuration modified by Ivan Šimeček

Ivan Šimeček — Wed, 14 Oct 2020 13:55:02 -0000

--- v22
+++ v23
@@ -38,7 +38,7 @@
 ### Methods for solution
 the following methods (or variants)  can be selected by parameter **METHOD** :

-* MGLS = multigrid local search method, special options for [mgls-based] method
+* MGLS = multigrid local search method (from version 1.2), special options for [mgls-based] method
 * TREOR = TREOR method, special options for [treor-based] method
 * DICHOTOMY = DICHOTOMY method (from version 0.99), special options for   [dich-based] method
 * grid-based method, special options for [grid-based] method, there are 3 grid-based methods:

configuration modified by Ivan Šimeček

Ivan Šimeček — Wed, 14 Oct 2020 13:52:44 -0000

--- v21
+++ v22
@@ -21,12 +21,12 @@

 **SYSTEM**=crystal system, these numbers are supported 1 to 6: 

-1. 1=cubic, 
-+  2=hexagonal, 
-+  3=tetragonal, 
-+  4=orthorhombic,  
-+  5=monoclinic,
-+  6=triclinic.
+* 1=cubic, 
+* 2=hexagonal, 
+* 3=tetragonal, 
+* 4=orthorhombic,  
+* 5=monoclinic,
+* 6=triclinic.

 **MAX_A**, **MAX_B**, **MAX_C** , **MAX_ALPHA**, **MAX_BETA**, **MAX_GAMMA**, **MAX_V** or 
 **MIN_A**, **MIN_B**, **MIN_C**,  **MIN_ALPHA**, **MIN_BETA**, **MIN_GAMMA**,, **MIN_V**

configuration modified by Ivan Šimeček

Ivan Šimeček — Wed, 14 Oct 2020 13:51:41 -0000

--- v20
+++ v21
@@ -20,6 +20,7 @@
 default value = min(1000, 20 * input reflections)

 **SYSTEM**=crystal system, these numbers are supported 1 to 6: 
+
 1. 1=cubic, 
 +  2=hexagonal, 
 +  3=tetragonal, 
@@ -36,6 +37,7 @@

 ### Methods for solution
 the following methods (or variants)  can be selected by parameter **METHOD** :
+
 * MGLS = multigrid local search method, special options for [mgls-based] method
 * TREOR = TREOR method, special options for [treor-based] method
 * DICHOTOMY = DICHOTOMY method (from version 0.99), special options for   [dich-based] method

configuration modified by Ivan Šimeček

Ivan Šimeček — Wed, 14 Oct 2020 13:50:09 -0000

--- v19
+++ v20
@@ -39,7 +39,7 @@
 * MGLS = multigrid local search method, special options for [mgls-based] method
 * TREOR = TREOR method, special options for [treor-based] method
 * DICHOTOMY = DICHOTOMY method (from version 0.99), special options for   [dich-based] method
-* grid-based method, special options for [grid-based] method 
+* grid-based method, special options for [grid-based] method, there are 3 grid-based methods: 
     * GRID1 = systematic search in direct lattice parameters (equidistant step, arithmetic sequence) 
     * GRID2 = systematic search in direct lattice parameters (geometric sequence)
     * GRID3 = systematic search in reciprocal lattice parameters (limits are derived from input, geometric sequence)