From 9d87c5b69d84fcf3e37e69ca78ca0813708f66c2 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Wed, 23 Feb 2022 16:22:21 -0500
Subject: [PATCH] sPuReMD: refactor contiguous and custom charge constraint
code. Make applicable API functions available to all interfaces.
---
sPuReMD/src/spuremd.c | 430 ++++++++++++++++++++----------------------
sPuReMD/src/spuremd.h | 15 +-
2 files changed, 210 insertions(+), 235 deletions(-)
diff --git a/sPuReMD/src/spuremd.c b/sPuReMD/src/spuremd.c
index 5610627..2882769 100644
--- a/sPuReMD/src/spuremd.c
+++ b/sPuReMD/src/spuremd.c
@@ -189,6 +189,13 @@ static void Initialize_Top_Level_Structs( spuremd_handle * handle )
handle->system->allocated = FALSE;
handle->system->ffield_params_allocated = FALSE;
handle->system->g.allocated = FALSE;
+ handle->system->N_max = 0;
+ handle->system->max_num_molec_charge_constraints = 0;
+ handle->system->num_molec_charge_constraints = 0;
+ handle->system->max_num_custom_charge_constraints = 0;
+ handle->system->num_custom_charge_constraints = 0;
+ handle->system->max_num_custom_charge_constraint_entries = 0;
+ handle->system->num_custom_charge_constraint_entries = 0;
handle->workspace->allocated = FALSE;
handle->workspace->H.allocated = FALSE;
@@ -225,12 +232,6 @@ void * setup( const char * const geo_file, const char * const ffield_file,
Allocate_Top_Level_Structs( &spmd_handle );
Initialize_Top_Level_Structs( spmd_handle );
- spmd_handle->system->N_max = 0;
- spmd_handle->system->max_num_molec_charge_constraints = 0;
- spmd_handle->system->num_molec_charge_constraints = 0;
- spmd_handle->system->max_num_custom_charge_constraints = 0;
- spmd_handle->system->num_custom_charge_constraints = 0;
-
Read_Input_Files( geo_file, ffield_file, control_file,
spmd_handle->system, spmd_handle->control,
spmd_handle->data, spmd_handle->workspace,
@@ -267,11 +268,6 @@ void * setup2( int num_atoms, const int * const atom_type,
Allocate_Top_Level_Structs( &spmd_handle );
Initialize_Top_Level_Structs( spmd_handle );
- spmd_handle->system->max_num_molec_charge_constraints = 0;
- spmd_handle->system->num_molec_charge_constraints = 0;
- spmd_handle->system->max_num_custom_charge_constraints = 0;
- spmd_handle->system->num_custom_charge_constraints = 0;
-
/* override default */
spmd_handle->output_enabled = FALSE;
@@ -281,13 +277,6 @@ void * setup2( int num_atoms, const int * const atom_type,
spmd_handle->out_control, FALSE );
spmd_handle->system->N = num_atoms;
- /* note: assign here to avoid compiler warning
- * of uninitialized usage in PreAllocate_Space */
- spmd_handle->system->N_max = 0;
- spmd_handle->system->max_num_molec_charge_constraints = 0;
- spmd_handle->system->num_molec_charge_constraints = 0;
- spmd_handle->system->max_num_custom_charge_constraints = 0;
- spmd_handle->system->num_custom_charge_constraints = 0;
PreAllocate_Space( spmd_handle->system, spmd_handle->control,
spmd_handle->workspace, (int) CEIL( SAFE_ZONE * spmd_handle->system->N ) );
@@ -621,6 +610,10 @@ int reset( const void * const handle, const char * const geo_file,
spmd_handle->data, spmd_handle->workspace,
spmd_handle->out_control, TRUE );
+ spmd_handle->system->num_molec_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraint_entries = 0;
+
if ( spmd_handle->system->N > spmd_handle->system->N_max )
{
/* deallocate everything which needs more space
@@ -686,6 +679,9 @@ int reset2( const void * const handle, int num_atoms,
spmd_handle->out_control, TRUE );
spmd_handle->system->N = num_atoms;
+ spmd_handle->system->num_molec_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraint_entries = 0;
if ( spmd_handle->system->prealloc_allocated == FALSE
|| spmd_handle->system->N > spmd_handle->system->N_max )
@@ -1020,6 +1016,190 @@ int set_control_parameter( const void * const handle, const char * const keyword
}
+/* Setter for contiguous charge constraints
+ *
+ * handle: pointer to wrapper struct with top-level data structures
+ * num_charge_constraint_contig: num. of contiguous charge constraints for charge model
+ * charge_constraint_contig_start: starting atom num. (1-based) of atom group for a charge constraint
+ * charge_constraint_contig_end: ending atom num. (1-based) of atom group for a charge constraint
+ * charge_constraint_contig_value: charge constraint value for atom group
+ *
+ * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
+ */
+int set_contiguous_charge_constraints( const void * const handle,
+ int num_charge_constraint_contig, const int * const charge_constraint_contig_start,
+ const int * const charge_constraint_contig_end,
+ const double * const charge_constraint_contig_value )
+{
+ int i, ret;
+ spuremd_handle *spmd_handle;
+
+ ret = SPUREMD_FAILURE;
+
+ if ( handle != NULL )
+ {
+ spmd_handle = (spuremd_handle*) handle;
+
+ spmd_handle->system->num_molec_charge_constraints = num_charge_constraint_contig;
+
+ if ( spmd_handle->system->num_molec_charge_constraints
+ > spmd_handle->system->max_num_molec_charge_constraints )
+ {
+ if ( spmd_handle->system->max_num_molec_charge_constraints > 0 )
+ {
+ sfree( spmd_handle->system->molec_charge_constraints,
+ __FILE__, __LINE__ );
+ sfree( spmd_handle->system->molec_charge_constraint_ranges,
+ __FILE__, __LINE__ );
+ }
+
+ spmd_handle->system->molec_charge_constraints = smalloc(
+ sizeof(real) * spmd_handle->system->num_molec_charge_constraints,
+ __FILE__, __LINE__ );
+ spmd_handle->system->molec_charge_constraint_ranges = smalloc(
+ sizeof(int) * 2 * spmd_handle->system->num_molec_charge_constraints,
+ __FILE__, __LINE__ );
+
+ spmd_handle->system->max_num_molec_charge_constraints
+ = spmd_handle->system->num_molec_charge_constraints;
+ }
+
+ if ( spmd_handle->system->num_molec_charge_constraints > 0 )
+ {
+ for ( i = 0; i < spmd_handle->system->num_molec_charge_constraints; ++i )
+ {
+ spmd_handle->system->molec_charge_constraint_ranges[2 * i] = charge_constraint_contig_start[i];
+ spmd_handle->system->molec_charge_constraint_ranges[2 * i + 1] = charge_constraint_contig_end[i];
+ }
+
+ for ( i = 0; i < spmd_handle->system->num_molec_charge_constraints; ++i )
+ {
+ spmd_handle->system->molec_charge_constraints[i] = charge_constraint_contig_value[i];
+ }
+ }
+
+ ret = SPUREMD_SUCCESS;
+ }
+
+ return ret;
+}
+
+
+/* Setter for custom charge constraints
+ *
+ * handle: pointer to wrapper struct with top-level data structures
+ * num_charge_constraint_custom: num. of custom charge constraints for charge model
+ * charge_constraint_custom_count: counts for each custom charge constraint
+ * charge_constraint_custom_atom_index: atom indices (1-based) for custom charge constraints
+ * charge_constraint_custom_coeff: coefficients for custom charge constraints
+ * charge_constraint_custom_rhs: right-hand side (RHS) constants for custom charge constraints
+ *
+ * returns: SPUREMD_SUCCESS upon success, SPUREMD_FAILURE otherwise
+ */
+int set_custom_charge_constraints( const void * const handle,
+ int num_charge_constraint_custom,
+ const int * const charge_constraint_custom_count,
+ const int * const charge_constraint_custom_atom_index,
+ const double * const charge_constraint_custom_coeff,
+ const double * const charge_constraint_custom_rhs )
+{
+ int i, ret;
+ spuremd_handle *spmd_handle;
+
+ ret = SPUREMD_FAILURE;
+
+ if ( handle != NULL )
+ {
+ spmd_handle = (spuremd_handle*) handle;
+
+ spmd_handle->system->num_custom_charge_constraints = num_charge_constraint_custom;
+
+ if ( spmd_handle->system->num_custom_charge_constraints
+ > spmd_handle->system->max_num_custom_charge_constraints )
+ {
+ if ( spmd_handle->system->max_num_custom_charge_constraints > 0 )
+ {
+ sfree( spmd_handle->system->custom_charge_constraint_count,
+ __FILE__, __LINE__ );
+ sfree( spmd_handle->system->custom_charge_constraint_start,
+ __FILE__, __LINE__ );
+ sfree( spmd_handle->system->custom_charge_constraint_rhs,
+ __FILE__, __LINE__ );
+ }
+
+ spmd_handle->system->custom_charge_constraint_count = smalloc(
+ sizeof(int) * spmd_handle->system->num_custom_charge_constraints,
+ __FILE__, __LINE__ );
+ spmd_handle->system->custom_charge_constraint_start = smalloc(
+ sizeof(int) * (spmd_handle->system->num_custom_charge_constraints + 1),
+ __FILE__, __LINE__ );
+ spmd_handle->system->custom_charge_constraint_rhs = smalloc(
+ sizeof(real) * spmd_handle->system->num_custom_charge_constraints,
+ __FILE__, __LINE__ );
+
+ spmd_handle->system->max_num_custom_charge_constraints
+ = spmd_handle->system->num_custom_charge_constraints;
+ }
+
+ spmd_handle->system->num_custom_charge_constraint_entries = 0;
+
+ if ( spmd_handle->system->num_custom_charge_constraints > 0 )
+ {
+ for ( i = 0; i < spmd_handle->system->num_custom_charge_constraints; ++i )
+ {
+ spmd_handle->system->custom_charge_constraint_count[i] = charge_constraint_custom_count[i];
+ spmd_handle->system->custom_charge_constraint_start[i] = (i == 0 ? 0 :
+ spmd_handle->system->custom_charge_constraint_start[i - 1] + charge_constraint_custom_count[i - 1]);
+ spmd_handle->system->num_custom_charge_constraint_entries += charge_constraint_custom_count[i];
+ spmd_handle->system->custom_charge_constraint_rhs[i] = charge_constraint_custom_rhs[i];
+ }
+ spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints]
+ = spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints - 1]
+ + charge_constraint_custom_count[spmd_handle->system->num_custom_charge_constraints - 1];
+ }
+
+ if ( spmd_handle->system->num_custom_charge_constraint_entries
+ > spmd_handle->system->max_num_custom_charge_constraint_entries )
+ {
+ if ( spmd_handle->system->max_num_custom_charge_constraint_entries > 0 )
+ {
+ sfree( spmd_handle->system->custom_charge_constraint_atom_index,
+ __FILE__, __LINE__ );
+ sfree( spmd_handle->system->custom_charge_constraint_coeff,
+ __FILE__, __LINE__ );
+ }
+
+ spmd_handle->system->custom_charge_constraint_atom_index = smalloc(
+ sizeof(int) * spmd_handle->system->num_custom_charge_constraint_entries,
+ __FILE__, __LINE__ );
+ spmd_handle->system->custom_charge_constraint_coeff = smalloc(
+ sizeof(real) * spmd_handle->system->num_custom_charge_constraint_entries,
+ __FILE__, __LINE__ );
+
+ spmd_handle->system->max_num_custom_charge_constraint_entries
+ = spmd_handle->system->num_custom_charge_constraint_entries;
+ }
+
+ if ( spmd_handle->system->num_custom_charge_constraint_entries > 0 )
+ {
+ for ( i = 0; i < spmd_handle->system->num_custom_charge_constraint_entries; ++i )
+ {
+ spmd_handle->system->custom_charge_constraint_atom_index[i] = charge_constraint_custom_atom_index[i];
+ }
+
+ for ( i = 0; i < spmd_handle->system->num_custom_charge_constraint_entries; ++i )
+ {
+ spmd_handle->system->custom_charge_constraint_coeff[i] = charge_constraint_custom_coeff[i];
+ }
+ }
+
+ ret = SPUREMD_SUCCESS;
+ }
+
+ return ret;
+}
+
+
#if defined(QMMM)
/* Allocate top-level data structures and parse input files
* for the first simulation
@@ -1033,27 +1213,12 @@ int set_control_parameter( const void * const handle, const char * const keyword
* sim_box_info: simulation box information, where the entries are
* - box length per dimension (3 entries)
* - angles per dimension (3 entries)
- * num_charge_constraint_contig: num. of contiguous charge constraints for charge model
- * charge_constraint_contig_start: starting atom num. (1-based) of atom group for a charge constraint
- * charge_constraint_contig_end: ending atom num. (1-based) of atom group for a charge constraint
- * charge_constraint_contig_value: charge constraint value for atom group
- * num_charge_constraint_custom: num. of custom charge constraints for charge model
- * charge_constraint_custom_count: counts for each custom charge constraint
- * charge_constraint_custom_atom_index: atom indices (1-based) for custom charge constraints
- * charge_constraint_custom_coeff: coefficients for custom charge constraints
- * charge_constraint_custom_rhs: right-hand side (RHS) constants for custom charge constraints
* ffield_file: file containing force field parameters
* control_file: file containing simulation parameters
*/
void * setup_qmmm( int qm_num_atoms, const char * const qm_symbols,
const double * const qm_pos, int mm_num_atoms, const char * const mm_symbols,
const double * const mm_pos_q, const double * const sim_box_info,
- int num_charge_constraint_contig, const int * const charge_constraint_contig_start,
- const int * const charge_constraint_contig_end, const double * const charge_constraint_contig_value,
- int num_charge_constraint_custom, const int * const charge_constraint_custom_count,
- const int * const charge_constraint_custom_atom_index,
- const double * const charge_constraint_custom_coeff,
- const double * const charge_constraint_custom_rhs,
const char * const ffield_file, const char * const control_file )
{
int i;
@@ -1072,80 +1237,9 @@ void * setup_qmmm( int qm_num_atoms, const char * const qm_symbols,
spmd_handle->data, spmd_handle->workspace,
spmd_handle->out_control, FALSE );
- spmd_handle->system->max_num_molec_charge_constraints = num_charge_constraint_contig;
- spmd_handle->system->num_molec_charge_constraints = num_charge_constraint_contig;
-
- if ( spmd_handle->system->num_molec_charge_constraints > 0 )
- {
- spmd_handle->system->molec_charge_constraints = smalloc(
- sizeof(real) * spmd_handle->system->num_molec_charge_constraints,
- __FILE__, __LINE__ );
- spmd_handle->system->molec_charge_constraint_ranges = smalloc(
- sizeof(int) * 2 * spmd_handle->system->num_molec_charge_constraints,
- __FILE__, __LINE__ );
-
- for ( i = 0; i < spmd_handle->system->num_molec_charge_constraints; ++i )
- {
- spmd_handle->system->molec_charge_constraint_ranges[2 * i] = charge_constraint_contig_start[i];
- spmd_handle->system->molec_charge_constraint_ranges[2 * i + 1] = charge_constraint_contig_end[i];
- spmd_handle->system->molec_charge_constraints[i] = charge_constraint_contig_value[i];
- }
- }
-
- spmd_handle->system->max_num_custom_charge_constraints = num_charge_constraint_custom;
- spmd_handle->system->num_custom_charge_constraints = num_charge_constraint_custom;
- spmd_handle->system->num_custom_charge_constraint_entries = 0;
-
- if ( spmd_handle->system->num_custom_charge_constraints > 0 )
- {
- spmd_handle->system->custom_charge_constraint_count = smalloc(
- sizeof(int) * spmd_handle->system->num_custom_charge_constraints,
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_start = smalloc(
- sizeof(int) * (spmd_handle->system->num_custom_charge_constraints + 1),
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_rhs = smalloc(
- sizeof(real) * spmd_handle->system->num_custom_charge_constraints,
- __FILE__, __LINE__ );
-
- for ( i = 0; i < spmd_handle->system->num_custom_charge_constraints; ++i )
- {
- spmd_handle->system->custom_charge_constraint_count[i] = charge_constraint_custom_count[i];
- spmd_handle->system->custom_charge_constraint_start[i] = (i == 0 ? 0 :
- spmd_handle->system->custom_charge_constraint_start[i - 1] + charge_constraint_custom_count[i - 1]);
- spmd_handle->system->num_custom_charge_constraint_entries += charge_constraint_custom_count[i];
- spmd_handle->system->custom_charge_constraint_rhs[i] = charge_constraint_custom_rhs[i];
- }
- spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints]
- = spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints - 1]
- + charge_constraint_custom_count[spmd_handle->system->num_custom_charge_constraints - 1];
- }
-
- spmd_handle->system->max_num_custom_charge_constraint_entries
- = spmd_handle->system->num_custom_charge_constraint_entries;
-
- if ( spmd_handle->system->num_custom_charge_constraint_entries > 0 )
- {
- spmd_handle->system->custom_charge_constraint_atom_index = smalloc(
- sizeof(int) * spmd_handle->system->num_custom_charge_constraint_entries,
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_coeff = smalloc(
- sizeof(real) * spmd_handle->system->num_custom_charge_constraint_entries,
- __FILE__, __LINE__ );
-
- for ( i = 0; i < spmd_handle->system->num_custom_charge_constraint_entries; ++i )
- {
- spmd_handle->system->custom_charge_constraint_atom_index[i] = charge_constraint_custom_atom_index[i];
- spmd_handle->system->custom_charge_constraint_coeff[i] = charge_constraint_custom_coeff[i];
- }
- }
-
spmd_handle->system->N_qm = qm_num_atoms;
spmd_handle->system->N_mm = mm_num_atoms;
spmd_handle->system->N = spmd_handle->system->N_qm + spmd_handle->system->N_mm;
- /* note: assign here to avoid compiler warning
- * of uninitialized usage in PreAllocate_Space */
- spmd_handle->system->N_max = 0;
PreAllocate_Space( spmd_handle->system, spmd_handle->control,
spmd_handle->workspace, (int) CEIL( SAFE_ZONE * spmd_handle->system->N ) );
@@ -1245,15 +1339,6 @@ void * setup_qmmm( int qm_num_atoms, const char * const qm_symbols,
* sim_box_info: simulation box information, where the entries are
* - box length per dimension (3 entries)
* - angles per dimension (3 entries)
- * num_charge_constraint_contig: num. of contiguous charge constraints for charge model
- * charge_constraint_contig_start: starting atom num. (1-based) of atom group for a charge constraint
- * charge_constraint_contig_end: ending atom num. (1-based) of atom group for a charge constraint
- * charge_constraint_contig_value: charge constraint value for atom group
- * num_charge_constraint_custom: num. of custom charge constraints for charge model
- * charge_constraint_custom_count: counts for each custom charge constraint
- * charge_constraint_custom_atom_index: atom indices (1-based) for custom charge constraints
- * charge_constraint_custom_coeff: coefficients for custom charge constraints
- * charge_constraint_custom_rhs: right-hand side (RHS) constants for custom charge constraints
* ffield_file: file containing force field parameters
* control_file: file containing simulation parameters
*
@@ -1263,12 +1348,6 @@ int reset_qmmm( const void * const handle, int qm_num_atoms,
const char * const qm_symbols, const double * const qm_pos,
int mm_num_atoms, const char * const mm_symbols,
const double * const mm_pos_q, const double * const sim_box_info,
- int num_charge_constraint_contig, const int * const charge_constraint_contig_start,
- const int * const charge_constraint_contig_end, const double * const charge_constraint_contig_value,
- int num_charge_constraint_custom, const int * const charge_constraint_custom_count,
- const int * const charge_constraint_custom_atom_index,
- const double * const charge_constraint_custom_coeff,
- const double * const charge_constraint_custom_rhs,
const char * const ffield_file, const char * const control_file )
{
int i, ret;
@@ -1297,119 +1376,12 @@ int reset_qmmm( const void * const handle, int qm_num_atoms,
spmd_handle->data, spmd_handle->workspace,
spmd_handle->out_control, TRUE );
- spmd_handle->system->num_molec_charge_constraints = num_charge_constraint_contig;
-
- if ( spmd_handle->system->num_molec_charge_constraints
- > spmd_handle->system->max_num_molec_charge_constraints )
- {
- if ( spmd_handle->system->max_num_molec_charge_constraints > 0 )
- {
- sfree( spmd_handle->system->molec_charge_constraints,
- __FILE__, __LINE__ );
- sfree( spmd_handle->system->molec_charge_constraint_ranges,
- __FILE__, __LINE__ );
- }
-
- spmd_handle->system->molec_charge_constraints = smalloc(
- sizeof(real) * spmd_handle->system->num_molec_charge_constraints,
- __FILE__, __LINE__ );
- spmd_handle->system->molec_charge_constraint_ranges = smalloc(
- sizeof(int) * 2 * spmd_handle->system->num_molec_charge_constraints,
- __FILE__, __LINE__ );
-
- spmd_handle->system->max_num_molec_charge_constraints
- = spmd_handle->system->num_molec_charge_constraints;
- }
-
- if ( spmd_handle->system->num_molec_charge_constraints > 0 )
- {
- for ( i = 0; i < spmd_handle->system->num_molec_charge_constraints; ++i )
- {
- spmd_handle->system->molec_charge_constraint_ranges[2 * i] = charge_constraint_contig_start[i];
- spmd_handle->system->molec_charge_constraint_ranges[2 * i + 1] = charge_constraint_contig_end[i];
- spmd_handle->system->molec_charge_constraints[i] = charge_constraint_contig_value[i];
- }
- }
-
- spmd_handle->system->num_custom_charge_constraints = num_charge_constraint_custom;
-
- if ( spmd_handle->system->num_custom_charge_constraints
- > spmd_handle->system->max_num_custom_charge_constraints )
- {
- if ( spmd_handle->system->max_num_custom_charge_constraints > 0 )
- {
- sfree( spmd_handle->system->custom_charge_constraint_count,
- __FILE__, __LINE__ );
- sfree( spmd_handle->system->custom_charge_constraint_start,
- __FILE__, __LINE__ );
- sfree( spmd_handle->system->custom_charge_constraint_rhs,
- __FILE__, __LINE__ );
- }
-
- spmd_handle->system->custom_charge_constraint_count = smalloc(
- sizeof(int) * spmd_handle->system->num_custom_charge_constraints,
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_start = smalloc(
- sizeof(int) * (spmd_handle->system->num_custom_charge_constraints + 1),
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_rhs = smalloc(
- sizeof(real) * spmd_handle->system->num_custom_charge_constraints,
- __FILE__, __LINE__ );
-
- spmd_handle->system->max_num_custom_charge_constraints
- = spmd_handle->system->num_custom_charge_constraints;
- }
-
- spmd_handle->system->num_custom_charge_constraint_entries = 0;
- if ( spmd_handle->system->num_custom_charge_constraints > 0 )
- {
- for ( i = 0; i < spmd_handle->system->num_custom_charge_constraints; ++i )
- {
- spmd_handle->system->custom_charge_constraint_count[i] = charge_constraint_custom_count[i];
- spmd_handle->system->custom_charge_constraint_start[i] = (i == 0 ? 0 :
- spmd_handle->system->custom_charge_constraint_start[i - 1] + charge_constraint_custom_count[i - 1]);
- spmd_handle->system->num_custom_charge_constraint_entries += charge_constraint_custom_count[i];
- spmd_handle->system->custom_charge_constraint_rhs[i] = charge_constraint_custom_rhs[i];
- }
- spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints]
- = spmd_handle->system->custom_charge_constraint_start[spmd_handle->system->num_custom_charge_constraints - 1]
- + charge_constraint_custom_count[spmd_handle->system->num_custom_charge_constraints - 1];
- }
-
- if ( spmd_handle->system->num_custom_charge_constraint_entries
- > spmd_handle->system->max_num_custom_charge_constraint_entries )
- {
- if ( spmd_handle->system->max_num_custom_charge_constraint_entries > 0 )
- {
- sfree( spmd_handle->system->custom_charge_constraint_atom_index,
- __FILE__, __LINE__ );
- sfree( spmd_handle->system->custom_charge_constraint_coeff,
- __FILE__, __LINE__ );
- }
-
- spmd_handle->system->custom_charge_constraint_atom_index = smalloc(
- sizeof(int) * spmd_handle->system->num_custom_charge_constraint_entries,
- __FILE__, __LINE__ );
- spmd_handle->system->custom_charge_constraint_coeff = smalloc(
- sizeof(real) * spmd_handle->system->num_custom_charge_constraint_entries,
- __FILE__, __LINE__ );
-
- spmd_handle->system->max_num_custom_charge_constraint_entries
- = spmd_handle->system->num_custom_charge_constraint_entries;
- }
-
- if ( spmd_handle->system->num_custom_charge_constraint_entries > 0 )
- {
- for ( i = 0; i < spmd_handle->system->num_custom_charge_constraint_entries; ++i )
- {
- spmd_handle->system->custom_charge_constraint_atom_index[i] = charge_constraint_custom_atom_index[i];
- spmd_handle->system->custom_charge_constraint_coeff[i] = charge_constraint_custom_coeff[i];
- }
- }
-
spmd_handle->system->N_qm = qm_num_atoms;
spmd_handle->system->N_mm = mm_num_atoms;
spmd_handle->system->N = spmd_handle->system->N_qm + spmd_handle->system->N_mm;
+ spmd_handle->system->num_molec_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraints = 0;
+ spmd_handle->system->num_custom_charge_constraint_entries = 0;
if ( spmd_handle->system->prealloc_allocated == FALSE
|| spmd_handle->system->N > spmd_handle->system->N_max )
diff --git a/sPuReMD/src/spuremd.h b/sPuReMD/src/spuremd.h
index a644bb2..d198953 100644
--- a/sPuReMD/src/spuremd.h
+++ b/sPuReMD/src/spuremd.h
@@ -72,20 +72,23 @@ int set_output_enabled( const void * const, const int );
int set_control_parameter( const void * const, const char * const,
const char ** const );
+int set_contiguous_charge_constraints( const void * const, int,
+ const int * const, const int * const, const double * const );
+
+int set_custom_charge_constraints( const void * const,
+ int, const int * const, const int * const,
+ const double * const, const double * const );
+
#if defined(QMMM)
void * setup_qmmm( int, const char * const,
const double * const, int, const char * const,
const double * const, const double * const,
- int, const int * const, const int * const, const double * const,
- int, const int * const, const int * const, const double * const,
- const double * const, const char * const, const char * const );
+ const char * const, const char * const );
int reset_qmmm( const void * const, int, const char * const,
const double * const, int, const char * const,
const double * const, const double * const,
- int, const int * const, const int * const, const double * const,
- int, const int * const, const int * const, const double * const,
- const double * const, const char * const, const char * const);
+ const char * const, const char * const);
int get_atom_positions_qmmm( const void * const, double * const,
double * const );
--
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